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Статті в журналах з теми "Resonance-assisted hydrogen bonding"

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Автор: Grafiati

Опубліковано: 10 грудня 2022

Оновлено: 29 січня 2023

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1

Gurbanov, Atash V., Maxim L. Kuznetsov, Svetlana D. Demukhamedova, Irada N. Alieva, Niftali M. Godjaev, Fedor I. Zubkov, Kamran T. Mahmudov, and Armando J. L. Pombeiro. "Role of substituents on resonance assisted hydrogen bonding vs. intermolecular hydrogen bonding." CrystEngComm 22, no. 4 (2020): 628–33. http://dx.doi.org/10.1039/c9ce01744e.

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2

Mohajeri, A. "Theoretical evidences for resonance-assisted hydrogen bonding." Journal of Molecular Structure: THEOCHEM 678, no. 1-3 (June 2004): 201–5. http://dx.doi.org/10.1016/j.theochem.2004.03.019.

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3

De-Chun, Zhang, Zhang Yan-Qiu, and Lu Cheng-Rong. "Resonance-Assisted Intramolecular Hydrogen Bonding in Substituted Phenols." Acta Physico-Chimica Sinica 14, no. 01 (1998): 63–67. http://dx.doi.org/10.3866/pku.whxb19980112.

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4

Saccone, Marco, Michael Pfletscher, Sven Kather, Christoph Wölper, Constantin Daniliuc, Markus Mezger, and Michael Giese. "Improving the mesomorphic behaviour of supramolecular liquid crystals by resonance-assisted hydrogen bonding." Journal of Materials Chemistry C 7, no. 28 (2019): 8643–48. http://dx.doi.org/10.1039/c9tc02787d.

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5

Krygowski, Tadeusz M., and Joanna E. Zachara-Horeglad. "Resonance-assisted hydrogen bonding in terms of substituent effect." Tetrahedron 65, no. 10 (March 2009): 2010–14. http://dx.doi.org/10.1016/j.tet.2009.01.006.

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6

Awatani, Ayano, та Masaaki Suzuki. "Circular linkage of intramolecular multi-hydrogen bonding frameworks through nucleophilic substitutions of β-dicarbonyls onto cyanuric chloride and subsequent tautomerisation". RSC Advances 10, № 64 (2020): 39033–36. http://dx.doi.org/10.1039/d0ra07677e.

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Анотація:

Triply β-dicarbonyl-embedded 1,3,5-triazine derivatives result in formation of circular linkage of resonance-assisted hydrogen bonding interactions, which can be regarded as well-delocalized resonance hybrids.

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7

Steiner, Thomas. "Structural evidence for resonance-assisted O–H···S hydrogen bonding." Chemical Communications, no. 3 (1998): 411–12. http://dx.doi.org/10.1039/a707434d.

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8

Małecka, Magdalena, Lilianna Chęcińska, Agnieszka Rybarczyk-Pirek, Wolfgang Morgenroth, and Carsten Paulmann. "Electron density studies on hydrogen bonding in two chromone derivatives." Acta Crystallographica Section B Structural Science 66, no. 6 (November 17, 2010): 687–95. http://dx.doi.org/10.1107/s0108768110040875.

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The experimental electron densities of two chromone derivatives have been determined from X-ray synchrotron diffraction data at low temperature (100 K). Topological analysis of the electron density has been used to analyze the formation of resonance-assisted hydrogen bonds (RAHBs). Geometrical and topological parameters confirm π-electron delocalization within the hydrogen-bonded ring. In addition, weak C—H...O interactions were identified in both structures. Hydrogen-bond energies allowed medium and weak hydrogen bonds to be distinguished.

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9

Krygowski, Tadeusz Marek, Krzysztof Woźniak, Romana Anulewicz, Dorota Pawlak, Waclaw Kolodziejski, Eugeniusz Grech, and Anna Szady. "Through-Resonance Assisted Ionic Hydrogen Bonding in 5-Nitro-N-salicylideneethylamine." Journal of Physical Chemistry A 101, no. 49 (December 1997): 9399–404. http://dx.doi.org/10.1021/jp970814a.

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10

Chin, Jik, Dong Chan Kim, Hae-Jo Kim, Francis B. Panosyan, and Kwan Mook Kim. "Chiral Shift Reagent for Amino Acids Based on Resonance-Assisted Hydrogen Bonding." Organic Letters 6, no. 15 (July 2004): 2591–93. http://dx.doi.org/10.1021/ol049084x.

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11

Palusiak, Marcin, Sílvia Simon, and Miquel Solà. "Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Aromaticity ino-Hydroxyaryl Aldehydes." Journal of Organic Chemistry 71, no. 14 (July 2006): 5241–48. http://dx.doi.org/10.1021/jo060591x.

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12

Gutiérrez-Quintanilla, Alejandro, Michèle Chevalier, Rasa Platakyte, Justinas Ceponkus, Germán A. Rojas-Lorenzo, and Claudine Crépin. "2-Chloromalonaldehyde, a model system of resonance-assisted hydrogen bonding: vibrational investigation." Physical Chemistry Chemical Physics 20, no. 18 (2018): 12888–97. http://dx.doi.org/10.1039/c7cp06481k.

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13

Zubatyuk, Roman I., Yulian M. Volovenko, Oleg V. Shishkin, Leonid Gorb, and Jerzy Leszczynski. "Aromaticity-Controlled Tautomerism and Resonance-Assisted Hydrogen Bonding in Heterocyclic Enaminone−Iminoenol Systems." Journal of Organic Chemistry 72, no. 3 (February 2007): 725–35. http://dx.doi.org/10.1021/jo0616411.

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14

Grosch, Alice A., Stephanie C. C. van der Lubbe, and Célia Fonseca Guerra. "Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue." Journal of Physical Chemistry A 122, no. 6 (February 2, 2018): 1813–20. http://dx.doi.org/10.1021/acs.jpca.7b12635.

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15

Ziao, Nahossé, Jérôme Graton, Christian Laurence, and Jean-Yves Le Questel. "Amino and cyano N atoms in competitive situations: which is the best hydrogen-bond acceptor? A crystallographic database investigation." Acta Crystallographica Section B Structural Science 57, no. 6 (November 29, 2001): 850–58. http://dx.doi.org/10.1107/s0108768101015403.

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Анотація:

The relative hydrogen-bond acceptor abilities of amino and cyano N atoms have been investigated using data retrieved from the Cambridge Structural Database and via ab initio molecular orbital calculations. Surveys of the CSD for hydrogen bonds between HX (X = N, O) donors, N—T—C≡N (push–pull nitriles) and N—(Csp 3) n —C≡N molecular fragments show that the hydrogen bonds are more abundant on the nitrile than on the amino nitrogen. In the push–pull family, in which T is a transmitter of resonance effects, the hydrogen-bonding ability of the cyano nitrogen is increased by conjugative interactions between the lone pair of the amino substituent and the C≡N group: a clear example of resonance-assisted hydrogen bonding. The strength of the hydrogen-bonds on the cyano nitrogen in this family follows the experimental order of hydrogen-bond basicity, as observed in solution through the pK HB scale. The number of hydrogen bonds established on the amino nitrogen is greater for aliphatic aminonitriles N—(Csp 3) n —C≡N, but remains low. This behaviour reflects the greater sensitivity of the amino nitrogen to steric hindrance and the electron-withdrawing inductive effect compared with the cyano nitrogen. Ab initio molecular orbital calculations (B3LYP/6-31+G** level) of electrostatic potentials on the molecular surface around each nitrogen confirm the experimental observations.

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16

Wachter-Jurcsak, Nanette, and Charles A. Detmer. "VT1H NMR Investigations of Resonance-Assisted Intramolecular Hydrogen Bonding in 4-(Dimethylamino)-2‘-hydroxychalcone." Organic Letters 1, no. 5 (September 1999): 795–98. http://dx.doi.org/10.1021/ol990770j.

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17

Sarveswari, S., T. K. Raja, R. Vijayaraghavan, T. Narasimhamurthy, and R. S. Rathore. "3-Acetyl-4-hydroxyquinolin-2(1H)-one: resonance-assisted O—H...O hydrogen bonding." Acta Crystallographica Section E Structure Reports Online 63, no. 12 (November 9, 2007): o4600—o4601. http://dx.doi.org/10.1107/s1600536807054153.

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18

Munn, Robert W., and Craig J. Eckhardt. "A Model for Resonance-Assisted Hydrogen Bonding in Crystals and Its Graph Set Analysis." Journal of Physical Chemistry A 105, no. 28 (July 2001): 6938–42. http://dx.doi.org/10.1021/jp011038g.

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19

Woodford, Jeffrey N. "Density Functional Theory and Atoms-in-Molecules Investigation of Intramolecular Hydrogen Bonding in Derivatives of Malonaldehyde and Implications for Resonance-Assisted Hydrogen Bonding." Journal of Physical Chemistry A 111, no. 34 (August 2007): 8519–30. http://dx.doi.org/10.1021/jp073098d.

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20

Palusiak, Marcin, Sílvia Simon, and Miquel Solà. "Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Local Aromaticity. II. 1,3-Dihydroxyaryl-2-aldehydes†." Journal of Organic Chemistry 74, no. 5 (March 6, 2009): 2059–66. http://dx.doi.org/10.1021/jo802498h.

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21

Sanz, Pablo, Otilia Mó, Manuel Yáñez, and José Elguero. "Bonding in Tropolone, 2-Aminotropone, and Aminotroponimine: No Evidence of Resonance-Assisted Hydrogen-Bond Effects." Chemistry - A European Journal 14, no. 14 (May 9, 2008): 4225–32. http://dx.doi.org/10.1002/chem.200701827.

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22

Bertolasi, V., P. Gilli, V. Ferretti, and G. Gilli. "Intermolecular N-H...O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers." Acta Crystallographica Section B Structural Science 54, no. 1 (February 1, 1998): 50–65. http://dx.doi.org/10.1107/s0108768197008677.

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Анотація:

The crystal structures of 15 compounds containing the 2-en-3-amino-1-one heterodienic system and forming intermolecular N—H...O hydrogen bonds assisted by resonance (RAHB) are reported: (1) 3-phenylamino-2-cyclohexen-1-one; (2) 3-(4-methoxyphenylamino)-2-cyclohexen-1-one; (3) 3-(4-chlorophenylamino)-2-cyclohexen-1-one; (4) 3-(4-methoxyphenylamino)-2-methyl-2-cyclohexen-1-one; (5) 3-(4-methoxyphenylamino)-5-methyl-2-cyclohexen-1-one; (6) 3-isopropylamino-5,5-dimethyl-2-cyclohexen-1-one; (7) 3-phenylamino-5,5-dimethyl-2-cyclohexen-1-one; (8) 3-(3-methoxyphenylamino)-5,5-dimethyl-2-cyclohexen-1-one; (9) N,N-3-aza-pentane-1,5-bis[1-(3-oxo-5,5-dimethyl-1-cyclohexenyl)]; (10) 3-phenylamino-6,6-dimethyl-2-cyclohexen-1-one; (11) 3-(2-methoxyphenylamino)-6,6-dimethyl-2-cyclohexen-1-one; (12) 3-(3-chlorophenylamino)-6,6-dimethyl-2-cyclohexen-1-one; (13) 3-(4-chlorophenylamino)-6,6-dimethyl-2-cyclohexen-1-one; (14) 1-(4-chlorophenyl)-4-(4-chlorophenylamino)-6-methyl-2-pyridone; (15) 3-(4-chlorophenylamino)-5-phenyl-2-cyclopenten-1,4-dione. All compounds form intermolecular N—H...O=C hydrogen bonds assisted by resonance connecting the heteroconjugated enaminonic groups in infinite chains. Chain morphologies are analyzed to find out crystal engineering rules able to predict and interpret the crystal packing. Simple secondary enaminones [i.e. (1)–(13) together with a number of structures retrieved from the Cambridge Structural Database] are found to form hydrogen bonds having π-delocalizations, as characterized by a C=O bond-length average of 1.239 ± 0.004 Å, and hydrogen-bond strengths, represented by the N...O average distance of 2.86 ± 0.05 Å, very similar to those previously found for amides. Enaminones, however, can be easily substituted by chemical groups able to influence both π-conjugations and N...O hydrogen-bond distances. Some substituted enaminones, retrieved from the literature, display, in fact, N...O hydrogen-bond distances as short as 2.627 Å and large π-delocalizations with C=O double-bond distances as long as 1.285 Å. These effects appear to be associated with (a) the presence of further π-conjugated systems involving the C=O and NH groups of the enaminone moiety or (b) the transformation of the enaminone carbonyl group in an amidic function.

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23

Freiherr von Richthofen, Carl-Georg, Bastian Feldscher, Kai-Alexander Lippert, Anja Stammler, Hartmut Bögge, and Thorsten Glaser. "Electronic and Molecular Structures of Heteroradialenes: A Combined Synthetic, Computational, Spectroscopic, and Structural Study Identifying IR Spectroscopy as a Simple but Powerful Experimental Probe." Zeitschrift für Naturforschung B 68, no. 1 (January 1, 2013): 64–86. http://dx.doi.org/10.5560/znb.2013-2241.

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Анотація:

The vicinity of a hydrogen bond donor (O-H) and a hydrogen bond acceptor (C=O or C=N- R) in salicylaldehydes and ortho-Schiff bases results in significant structural variations compared to the monosubstituted derivatives that are reflected in the electronic structure and thus in the spectroscopic properties. This interplay between intramolecular hydrogen bonding and multicenter p- electron delocalization is the origin of the concept of resonance-assisted hydrogen bonding (RAHB). Herein, the complexity is extended from one hydrogen bond donor-acceptor pair in salicylaldehyde and ortho-Schiff bases to three hydrogen bond donor-acceptor pairs in 2,4,6-tricarbonyl- and 2,4,6- triimine-substituted phloroglucinols (1,3,5-trihydroxybenzene), respectively. To evaluate the changes in the molecular and electronic structures, we have performed a comprehensive computational, spectroscopic, and structural study starting from monosubstituted benzene derivatives as references over ortho-disubstituted derivates to the sixfold-substituted derivatives. Whereas in salicylaldehydes, ortho- Schiff bases, and 2,4,6-tricarbonyl-phloroglucinols the phenolic O-protonated tautomers represent the energy minima, the N-protonated tautomers represent the energy minima in 2,4,6-triiminephloroglucinols. The analysis provides a keto-enamine resonance structure with six exocyclic double bonds to be dominant for these species reminiscent of [6]radialenes, which were termed heteroradialenes. These heteroradialenes are non-aromatic alicycles. However, the predominance of this resonance structure does not represent a sudden change going from the 2,4,6-tricarbonyl- to the 2,4,6-triimine-phloroglucinols, but a gradual increase of analogous resonance structure contributions is observed even in salicylaldehyde and ortho-Schiff bases demonstrating some hetero-orthoquinodimethane character. These changes are, besides in the molecular structures, well reflected in the IR spectra, which can therefore be used as a simple tool to probe the electronic structures in these systems. Interruption of the delocalized p system supporting the intramolecular hydrogen bond, i. e. going from 2,4,6-triimine- to 2,4,6-triamine-substituted phloroglucinols, reestablishes an O-protonated aromatic phloroglucinol system.

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24

Kubicki, M., T. W. Kindopp, M. V. Capparelli, and P. W. Codding. "Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor." Acta Crystallographica Section B Structural Science 52, no. 3 (June 1, 1996): 487–99. http://dx.doi.org/10.1107/s0108768195011773.

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Анотація:

The crystal structures of five 1,4-dihydro-2,3-quinoxalinediones, antagonists of the NMDA modulatory glycine binding site on the excitary amino acid (EAA) receptor complex, have been determined: (I) 6,7-dinitro-1,4-dihydro-2,3-quinoxalinedione (DNQX); (II) 5,7-dinitro-1,4-dihydro-2,3-quinoxalinedione (MNQX); (III) 6-nitro-1,4-dihydro-2,3-quinoxalinedione hydrate; (IV) 6,7-dichloro-1,4-dihydro-2,3-quinoxalinedione; (V) 5,7-dichloro-1,4-dihydro-2,3-quinoxalinedione dimethylformamide. The crystal structure of the most active compound (II) contains a unique intramolecular N—H...O(NO2) hydrogen bond, which may be important for activity, as semiempirical calculations show that this bond is stable over a wide range of dihedral angles between the planes of the molecule and of the nitro group. In the other compounds the intermolecular hydrogen bonds connect molecules into three-dimensional networks. In compounds (I), (III) and (IV) head-to-tail: π-stacking is found between molecules connected by a center of symmetry. The geometries of the hydrogen-bonded —NH—C=O fragments show evidence of π-cooperativity or resonance-assisted hydrogen bonding. Graph-set analysis of the hydrogen-bond patterns of quinoxalinedione derivatives shows a tendency to form two types of hydrogen-bonding motifs: a centrosymmetric dimeric ring and an infinite chain. Even though this pattern may be modified by the presence of additional hydrogen-bond acceptors and/or donors, as well as by solvent molecules, general similarities have been found. Comparison of all quinoxalinedione structures suggests that the hydrogen-bonding pattern necessary for the biological activity at the glycine binding site contains one donor and two acceptors.

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25

Paudel, Hari Ram, Ranjita Das, Chia-Hua Wu та Judy I. Wu. "Self-assembling purine and pteridine quartets: how do π-conjugation patterns affect resonance-assisted hydrogen bonding?" Organic & Biomolecular Chemistry 18, № 6 (2020): 1078–81. http://dx.doi.org/10.1039/c9ob02412c.

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26

Cao, Qiong, Shuzhang Xiao, Ruohan Li, Qifei Lin, Changying Yang, Kun Zou, and Feijun Dan. "Solid-emissive rhodamine: hydrogen bonding-assisted efficient intermolecular fluorescence resonance energy transfer in the solid state." Supramolecular Chemistry 26, no. 2 (August 25, 2013): 105–10. http://dx.doi.org/10.1080/10610278.2013.826807.

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27

Sanz, Pablo, Otilia Mó, Manuel Yáñez, and José Elguero. "Non-Resonance-Assisted Hydrogen Bonding in Hydroxymethylene and Aminomethylene Cyclobutanones and Cyclobutenones and Their Nitrogen Counterparts." ChemPhysChem 8, no. 13 (September 17, 2007): 1950–58. http://dx.doi.org/10.1002/cphc.200700266.

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28

Mahmudov, Kamran T., Maximilian N. Kopylovich, M. Fátima C. Guedes da Silva, and Armando J. L. Pombeiro. "Interplay between Resonance-Assisted Hydrogen Bonding and Coordination in Sulfo-Functionalized Arylhydrazones of Active Methylene Compounds." ChemPlusChem 79, no. 10 (August 8, 2014): 1523–31. http://dx.doi.org/10.1002/cplu.201402088.

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29

Domagała, Małgorzata, Sílvia Simon, and Marcin Palusiak. "Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature." International Journal of Molecular Sciences 23, no. 1 (December 26, 2021): 233. http://dx.doi.org/10.3390/ijms23010233.

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Анотація:

In the presented research, we address the original concept of resonance-assisted hydrogen bonding (RAHB) by means of the many-body interaction approach and electron density delocalization analysis. The investigated molecular patterns of RAHBs are open chains consisting of two to six molecules in which the intermolecular hydrogen bond stabilizes the complex. Non-RAHB counterparts are considered to be reference systems. The results show the influence of the neighbour monomers on the unsaturated chains in terms of the many-body interaction energy contribution. Exploring the relation between the energy parameters and the growing number of molecules in the chain, we give an explicit extrapolation of the interaction energy and its components in the infinite chain. Electron delocalization within chain motifs has been analysed from three different points of view: three-body delocalization between C=C-C, two-body hydrogen bond delocalization indices and also between fragments (monomers). A many-body contribution to the interaction energy as well as electron density helps to establish the assistance of resonance in the strength of hydrogen bonds upon the formation of the present molecular chains. The direct relation between interaction energy and delocalization supports the original concept, and refutes some of the criticisms of the RAHB idea.

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30

Martínez-Cifuentes, Maximiliano, Matías Monroy-Cárdenas, Juan Millas-Vargas, Boris Weiss-López, and Ramiro Araya-Maturana. "Assessing Parameter Suitability for the Strength Evaluation of Intramolecular Resonance Assisted Hydrogen Bonding in o-Carbonyl Hydroquinones." Molecules 24, no. 2 (January 14, 2019): 280. http://dx.doi.org/10.3390/molecules24020280.

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Анотація:

Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active molecules. Precise correlations of the strength of IMHB’s with experimental parameters are a key goal in order to model compounds for drug discovery. In this work, we carry out an experimental (NMR) and theoretical (DFT) study of the IMHB in a series of structurally similar o-carbonyl hydroquinones. Geometrical parameters, as well as Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) parameters for IMHB were compared with experimental NMR data. Three DFT functionals were employed to calculated theoretical parameters: B3LYP, M06-2X, and ωB97XD. O…H distance is the most suitable geometrical parameter to distinguish among similar IMHBs. Second order stabilization energies ΔEij(2) from NBO analysis and hydrogen bond energy (EHB) obtained from QTAIM analysis also properly distinguishes the order in strength of the studied IMHB. ΔEij(2) from NBO give values for the IMHB below 30 kcal/mol, while EHB from QTAIM analysis give values above 30 kcal/mol. In all cases, the calculated parameters using ωB97XD give the best correlations with experimental 1H-NMR chemical shifts for the IMHB, with R2 values around 0.89. Although the results show that these parameters correctly reflect the strength of the IMHB, when the weakest one is removed from the analysis, arguing experimental considerations, correlations improve significantly to values around 0.95 for R2.

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31

Bertolasi, Valerio, Loretta Pretto, Valeria Ferretti, Paola Gilli та Gastone Gilli. "Interplay between steric and electronic factors in determining the strength of intramolecular N—H...O resonance-assisted hydrogen bonds in β-enaminones". Acta Crystallographica Section B Structural Science 62, № 6 (14 листопада 2006): 1112–20. http://dx.doi.org/10.1107/s0108768106036421.

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Анотація:

The crystal structures of five β-enaminones are reported: (2Z)-3-(benzylamino)-1,3-diphenyl-prop-2-en-1-one, (2Z)-3-(benzylamino)-3-(2-hydroxyphenyl)-1-phenyl-prop-2-en-1-one, (2Z)-3-(benzylamino)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)-prop-2-en-1-one, 2-{1-[(4-methoxyphenyl)amino]ethylidene}cyclohexene-1,3-dione and 2-{1-[(3-methoxyphenyl)amino]ethylidene}cyclohexene-1,3-dione. The structures were analysed and compared with those of similar compounds in order to establish which factors determine the range (2.53–2.72 Å) of N...O hydrogen-bond distances in intramolecularly hydrogen-bonded β-enaminones. It has been shown that, beyond electronic resonance-assisted hydrogen-bond effects modulated by substituents, the necessary requirements to produce very short N—H...O hydrogen bonding are steric intramolecular repulsions, including the embedding of an enaminonic C—C or C—N bond in an aliphatic six-membered ring. By considering the structural features it is possible to expect the strength of N—H...O hydrogen bonds adopted by specific β-enaminones.

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32

Habeeb, Alaa A., Falah S. A. Suhail, and Sami W. Radhi. "Hydrogen Bond Studies in Interact 6-Mercaptopurine with its Receptor Hypoxanthine-Guanine Phosphoribosyltransferase." INTERNATIONAL JOURNAL OF PHARMACEUTICAL QUALITY ASSURANCE 11, no. 02 (June 25, 2020): 271–75. http://dx.doi.org/10.25258/ijpqa.11.2.14.

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Objective: The aim of this study was to study some properties of the pharmaceutical compound (6-mercaptopurine) a number of theoretical methods were carried out to calculate their molecular energy, the length of the bonds and angles, in addition to their chemical forms and the binding sites with the enzyme as important anti-cancer inhibitors. Methods: The intramolecular hydrogen bond, molecular structure, and vibrational frequencies of 6- Mercaptopurine have been investigated by means of density functional (DFT and AM1) methods with 6-311++G basis. Results: The nature of these interactions, known as resonance assisted hydrogen bonds, has been discussed. As a geometrical indicator of a local aromaticity, the geometry-based HOMA index has been applied. Additionally, the linear correlation coefficients between substituent constants and selected parameters in R position have been calculated. Conclusion: The results show that the hydrogen bond strength is mainly governed by the resonance variations inside the chelate ring induced by the substituent groups. The topological properties of the electron density distributions for 6- MP H...N intra molecular bridges have been analyzed .Finally, the natural population analysis methods has been used to evaluate the hydrogen bonding interactions.

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Lin, Xuhui, and Yirong Mo. "Resonance-Assisted but Antielectrostatic Intramolecular Au···H–O Hydrogen Bonding in Gold(I) Complexes: A Computational Verification." Inorganic Chemistry 60, no. 1 (December 18, 2020): 460–67. http://dx.doi.org/10.1021/acs.inorgchem.0c03252.

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Goswami, Shymaprosad, Abhishek Manna, Sima Paul, Avijit K. Das, Krishnendu Aich, and Prasanta K. Nandi. "Resonance-assisted hydrogen bonding induced nucleophilic addition to hamper ESIPT: ratiometric detection of cyanide in aqueous media." Chemical Communications 49, no. 28 (2013): 2912. http://dx.doi.org/10.1039/c3cc39256b.

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Bertolasi, V., P. Gilli, V. Ferretti, and G. Gilli. "Intramolecular N–H...O hydrogen bonding assisted by resonance. III. Structural studies of 1-ketone-2-arylhydrazone derivatives." Acta Crystallographica Section B Structural Science 50, no. 5 (October 1, 1994): 617–25. http://dx.doi.org/10.1107/s0108768194003034.

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Grassi, Giovanni, Giuseppe Bruno, Francesco Risitano, Francesco Foti, Francesco Caruso, and Francesco Nicolò. "4-Arylmethylisoxazol-5-one Derivatives − Novel Synthesis, Structural Studies, and Supramolecular Self-Assembly through Resonance-Assisted Hydrogen Bonding." European Journal of Organic Chemistry 2001, no. 24 (December 2001): 4671. http://dx.doi.org/10.1002/1099-0690(200112)2001:24<4671::aid-ejoc4671>3.0.co;2-z.

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Mahmudov, Kamran T., and Armando J. L. Pombeiro. "Resonance-Assisted Hydrogen Bonding as a Driving Force in Synthesis and a Synthon in the Design of Materials." Chemistry - A European Journal 22, no. 46 (August 5, 2016): 16356–98. http://dx.doi.org/10.1002/chem.201601766.

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38

Zubatyuk, Roman I., Oleg V. Shishkin, Leonid Gorb, and Jerzy Leszczynski. "Homonuclear versus Heteronuclear Resonance-Assisted Hydrogen Bonds: Tautomerism, Aromaticity, and Intramolecular Hydrogen Bonding in Heterocyclic Systems with Different Exocyclic Proton Donor/Acceptor." Journal of Physical Chemistry A 113, no. 12 (March 26, 2009): 2943–52. http://dx.doi.org/10.1021/jp8100859.

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39

Bilton, Clair, Frank H. Allen, Gregory P. Shields, and Judith A. K. Howard. "Intramolecular hydrogen bonds: common motifs, probabilities of formation and implications for supramolecular organization." Acta Crystallographica Section B Structural Science 56, no. 5 (October 1, 2000): 849–56. http://dx.doi.org/10.1107/s0108768100003694.

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A systematic survey of the Cambridge Structural Database (CSD) has identified all intramolecular hydrogen-bonded ring motifs comprising less than 20 atoms with N and O donors and acceptors. The probabilities of formation Pm of the 50 most common motifs, which chiefly comprise five- and six-membered rings, have been derived by considering the number of intramolecular motifs which could possibly form. The most probable motifs (Pm > 85%) are planar conjugated six-membered rings with a propensity for resonance-assisted hydrogen bonding and these form the shortest contacts, whilst saturated six-membered rings typically have Pm < 10%. The influence of intramolecular-motif formation on intermolecular hydrogen-bond formation has been assessed for a planar conjugated model substructure, showing that a donor-H is considerably less likely to form an intermolecular bond if it forms an intramolecular one. On the other hand, the involvement of a carbonyl acceptor in an intramolecular bond does not significantly affect its ability to act as an intermolecular acceptor and thus carbonyl acceptors display a substantially higher inclination for bifurcation if one hydrogen bond is intramolecular.

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40

Afonin, Andrei V., та Alexander V. Vashchenko. "Quantitative decomposition of resonance‐assisted hydrogen bond energy in β‐diketones into resonance and hydrogen bonding (π‐ and σ‐) components using molecular tailoring and function‐based approaches". Journal of Computational Chemistry 41, № 13 (15 травня 2020): 1285–98. http://dx.doi.org/10.1002/jcc.26175.

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Gilli, G., V. Bertolasi, V. Ferretti та P. Gilli. "Resonance-assisted hydrogen bonding. III. Formation of intermolecular hydrogen-bonded chains in crystals of β-diketone enols and its relevance to molecular association". Acta Crystallographica Section B Structural Science 49, № 3 (1 червня 1993): 564–76. http://dx.doi.org/10.1107/s0108768192012278.

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42

Gilli, Gastone, Fabrizio Bellucci, Valeria Ferretti, and Valerio Bertolasi. "Evidence for resonance-assisted hydrogen bonding from crystal-structure correlations on the enol form of the .beta.-diketone fragment." Journal of the American Chemical Society 111, no. 3 (February 1989): 1023–28. http://dx.doi.org/10.1021/ja00185a035.

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43

Desseyn, H. O., N. Blaton, B. Slootmaekers, and S. P. Perlepes. "Vibrational study of the secondary thioamide function, the intramolecular resonance assisted and intermolecular hydrogen bonding in NN′-hydroxyalkyl dithiooxamides." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 59, no. 6 (April 2003): 1359–72. http://dx.doi.org/10.1016/s1386-1425(02)00336-0.

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44

Campomanes, Pablo, M. Isabel Menéndez, and Tomás L. Sordo. "Resonance assisted hydrogen bonding and dynamic mechanism for crystal disorder in the enolic form of acetylacetone: a theoretical analysis." Journal of Molecular Structure: THEOCHEM 713, no. 1-3 (January 2005): 59–63. http://dx.doi.org/10.1016/j.theochem.2004.11.003.

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Franca, Eduardo F., Silvana Guilardi, Drielly A. Paixão, Róbson R. Teixeira, Wagner L. Pereira та Javier A. Ellena. "Centrosymmetric resonance-assisted intermolecular hydrogen bonding chains in the enol form of β-diketone: Crystal structure and theoretical study". Journal of Molecular Graphics and Modelling 68 (липень 2016): 106–13. http://dx.doi.org/10.1016/j.jmgm.2016.06.004.

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Shapenova, Dinara S., Alexey A. Shiryaev, Michael Bolte, Mercedes Kukułka, Dariusz W. Szczepanik, James Hooper, Maria G. Babashkina, Ghodrat Mahmoudi, Mariusz P. Mitoraj, and Damir A. Safin. "Resonance Assisted Hydrogen Bonding Phenomenon Unveiled through Both Experiments and Theory: A New Family of Ethyl N‐Salicylideneglycinate Dyes." Chemistry – A European Journal 26, no. 57 (September 3, 2020): 12987–95. http://dx.doi.org/10.1002/chem.202001551.

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47

Bertolasi, Valerio, Paola Gilli, Valeria Ferretti, and Gastone Gilli. "Evidence for resonance-assisted hydrogen bonding. 2. Intercorrelation between crystal structure and spectroscopic parameters in eight intramolecularly hydrogen bonded 1,3-diaryl-1,3-propanedione enols." Journal of the American Chemical Society 113, no. 13 (June 1991): 4917–25. http://dx.doi.org/10.1021/ja00013a030.

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48

Grassi, Giovanni, Giuseppe Bruno, Francesco Risitano, Francesco Foti, Francesco Caruso, and Francesco Nicolo. "ChemInform Abstract: 4-Arylmethylisoxazol-5-one Derivatives - Novel Synthesis, Structural Studies, and Supramolecular Self-Assembly Through Resonance-Assisted Hydrogen Bonding." ChemInform 33, no. 20 (May 21, 2010): no. http://dx.doi.org/10.1002/chin.200220095.

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49

Bertolasi, Valerio, Paola Gilli, Valeria Ferretti, Gastone Gilli, Keith Vaughan та Jason V. Jollimore. "Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of anti-β-ketoarylhydrazones". Acta Crystallographica Section B Structural Science 55, № 6 (1 грудня 1999): 994–1004. http://dx.doi.org/10.1107/s0108768199008435.

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The crystal structures of six anti-β-ketoarylhydrazones are reported: (a1) (E)-2-(4-cyanophenylhydrazono)-3-oxobutanenitrile; (a2) (E)-2-(4-methylphenylhydrazono)-3-oxobutanenitrile; (a3) (E)-2-(4-acetylphenylhydrazono)-3-oxobutanenitrile; (a4) (E)-2-(2-methoxy-phenylhydrazono)-3-oxobutanenitrile; (a5) (E)-2-(2-acetylphenylhydrazono)-3-oxobutanenitrile; (a6) (E)-2-(2-nitrophenylhydrazono)-3-oxobutanenitrile. All compounds contain the π-conjugated heterodienic group HN—N=C—C=O and could form, at least in principle, chains of intermolecular N—H...O hydrogen bonds assisted by resonance (RAHB-inter). Compounds (a1) and (a2) form this kind of hydrogen bond though with rather long N...O distances of 2.948 (3) and 2.980 (2) Å, and compound (a6) undergoes the same interaction but even more weakened [N...O 3.150 (1) Å] by the intramolecular bifurcation of the hydrogen bond donated by the N—H group. The intrinsic weakness of the intermolecular RAHB makes possible the setting up of alternative packing arrangements that are controlled by an antiparallel dipole–dipole (DD) interaction between two C=O groups of the β-ketohydrazone moiety [compounds (a4) and (a5)]. The critical factors that cause the switching between the dif-ferent packings turn out to be the presence of hydrogen bonding accepting substituents on the phenyl and, most frequently, the intramolecular N—H...O bond with the O atom of the phenyl o-substituent. The crystal packing is widely determined by RAHB-inter (three cases) or DD (two cases) interactions. Only compound (a3) dis-plays a different packing arrangement, where the DD interaction is complemented by a non-resonant hydro-gen bond between a p-acetyl phenyl substituent and the hydrazone N—H group [N...O 2.907 (2) Å]. Crystal densities range from 1.24 to 1.44 Mg m−3 and are shown to increase with the number of intermolecular hydrogen bonds and other non-van der Waals interactions.

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Mirzaei, Masoud, Hossein Eshtiagh-Hosseini, Mojtaba Shamsipur, Mahdi Saeedi, Mehdi Ardalani, Antonio Bauzá, Joel T. Mague, Antonio Frontera, and Morteza Habibi. "Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through a proton transfer mechanism." RSC Advances 5, no. 89 (2015): 72923–36. http://dx.doi.org/10.1039/c5ra09526c.

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Five new coordination compounds derived from chelidamic acid and amines have been synthesized and X-ray characterized. The noncovalent interactions that govern the crystal packing have been rationalized by means of DFT calculations.

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