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Статті в журналах з теми "Theoretical Study - Thermochemistry - Molecules"

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Автор: Grafiati

Опубліковано: 7 вересня 2023

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1

Allendorf, Mark D., and Carl F. Melius. "Theoretical study of thermochemistry of molecules in the silicon-carbon-chlorine-hydrogn system." Journal of Physical Chemistry 97, no. 3 (January 1993): 720–28. http://dx.doi.org/10.1021/j100105a031.

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2

Allendorf, Mark D., and Carl F. Melius. "Theoretical study of the thermochemistry of molecules in the silicon-carbon-hydrogen system." Journal of Physical Chemistry 96, no. 1 (January 1992): 428–37. http://dx.doi.org/10.1021/j100180a080.

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3

Allendorf, Mark D., Carl F. Melius, Pauline Ho, and Michael R. Zachariah. "Theoretical Study of the Thermochemistry of Molecules in the Si-O-H System." Journal of Physical Chemistry 99, no. 41 (October 1995): 15285–93. http://dx.doi.org/10.1021/j100041a052.

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4

Ho, Pauline, and Carl F. Melius. "Theoretical Study of the Thermochemistry of Molecules in the Si-O-H-C System." Journal of Physical Chemistry 99, no. 7 (February 1995): 2166–76. http://dx.doi.org/10.1021/j100007a056.

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5

Melius, Carl F., and Pauline Ho. "Theoretical study of the thermochemistry of molecules in the silicon-nitrogen-hydrogen-fluorine system." Journal of Physical Chemistry 95, no. 3 (February 1991): 1410–19. http://dx.doi.org/10.1021/j100156a070.

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6

Ho, Pauline, Michael E. Colvin, and Carl F. Melius. "Theoretical Study of the Thermochemistry of Molecules in the Si−B−H−Cl System." Journal of Physical Chemistry A 101, no. 49 (December 1997): 9470–88. http://dx.doi.org/10.1021/jp971947z.

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7

HO, P., M. E. COLVIN, and C. F. MELIUS. "ChemInform Abstract: Theoretical Study of the Thermochemistry of Molecules in the Si-B-H-Cl System." ChemInform 29, no. 12 (June 23, 2010): no. http://dx.doi.org/10.1002/chin.199812011.

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8

Roux, María Victoria, Concepción Foces-Foces, and Rafael Notario. "Thermochemistry of organic molecules: The way to understand energy–structure relationships." Pure and Applied Chemistry 81, no. 10 (October 3, 2009): 1857–70. http://dx.doi.org/10.1351/pac-con-08-10-01.

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Анотація:

The combination of experimental calorimetric measurements, particularly of the standard energies and enthalpies of combustion and formation, and theoretical examination of model molecules constitutes a powerful tool for the understanding of the conformational and chemical behavior of organic molecules. In this article, several examples are provided where the synergy between experiment and theory made possible the comprehension of various fundamental interactions in oxygen- and sulfur-containing six-membered heterocyclic compounds, the determination of the strain energy in two C8H8 derivatives, dimethyl cubane-1,4-dicarboxylate and dimethyl cuneane-2,6-dicarboxylate, and the calculation of the enthalpies of formation of the parent compounds, cubane and cuneane, and the study of the energy–structure relationship in barbituric acid.

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9

Matos, M. Agostinha R., Margarida S. Miranda, Natália A. B. Pinto, Victor M. F. Morais, N. Dhananjaya, and Joel F. Liebman *. "Thermochemistry of diphenic anhydride. A combined experimental and theoretical study." Molecular Physics 103, no. 14 (July 20, 2005): 1885–94. http://dx.doi.org/10.1080/00268970500096301.

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10

Martin, Jan M. L., Peter R. Taylor, J. P. François, and R. Gijbels. "Ab initio study of the spectroscopy and thermochemistry of the C2N and CN2 molecules." Chemical Physics Letters 226, no. 5-6 (August 1994): 475–83. http://dx.doi.org/10.1016/0009-2614(94)00758-6.

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11

Cipriani, Maicol, and Oddur Ingólfsson. "HF Formation through Dissociative Electron Attachment—A Combined Experimental and Theoretical Study on Pentafluorothiophenol and 2-Fluorothiophenol." International Journal of Molecular Sciences 23, no. 5 (February 23, 2022): 2430. http://dx.doi.org/10.3390/ijms23052430.

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In chemoradiation therapy, dissociative electron attachment (DEA) may play an important role with respect to the efficiency of the radiosensitizers used. The rational tailoring of such radiosensitizers to be more susceptive to DEA may thus offer a path to increase their efficiency. Potentially, this may be achieved by tailoring rearrangement reactions into the DEA process such that these may proceed at low incident electron energies, where DEA is most effective. Favorably altering the orbital structure of the respective molecules through substitution is another path that may be taken to promote dissociation up on electron capture. Here we present a combined experimental and theoretical study on DEA in relation to pentafluorothiophenol (PFTP) and 2-fluorothiophenol (2-FTP). We investigate the thermochemistry and dynamics of neutral HF formation through DEA as means to lower the threshold for dissociation up on electron capture to these compounds, and we explore the influence of perfluorination on their orbital structure. Fragment ion yield curves are presented, and the thermochemical thresholds for the respective DEA processes are computed as well as the minimum energy paths for HF formation up on electron capture and the underlying orbital structure of the respective molecular anions. We show that perfluorination of the aromatic ring in these compounds plays an important role in enabling HF formation by further lowering the threshold for this process and through favorable influence on the orbital structure, such that DEA is promoted. We argue that this approach may offer a path for tailoring new and efficient radiosensitizers.

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12

Li, Yang, Jin Wu, Qian Zhao, Yingjia Zhang, and Zuohua Huang. "Theoretical Study of an Undisclosed Reaction Class: Direct H-Atom Abstraction from Allylic Radicals by Molecular Oxygen." Energies 14, no. 10 (May 18, 2021): 2916. http://dx.doi.org/10.3390/en14102916.

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The 1-methylallyl (C4H71-3) allylic radical is an important intermediate species in oxidation of linear C4 unsaturated hydrocarbons (1-butene, 2-butene, and 1,3-butadiene). This study reports the first high-level quantum chemical calculations for an undisclosed reaction class of this radical at intermediate to high temperatures: direct H-atom abstraction from terminal methyl group by molecular oxygen. Moreover, we systematically calculated rate constants for primary, secondary, and tertiary H-atom abstraction from the C4, C5, and C6 allylic radicals, respectively. Our results can be further used as rate rules for kinetic model development of unsaturated hydrocarbon oxidation. All calculations were implemented using two different ab initio solvers: Gaussian and ORCA, three sets of ab initio methods, and two different kinetic solvers: MultiWell and PAPR. Temperature dependent rate constants and thermochemistry were carried out based on transition state theory and statistical thermodynamics, respectively. H-atom abstraction from the primary site of C4 allylic radical is found to be faster than that from secondary and tertiary sites of C5 and C6 allylic radicals, contrary to common understanding. Barrier heights predicted by different ab initio solvers and methods are about 4–5 kcal/mol different, which results in a factor of 4–86 difference in rate constant predictions depending on the temperature. Using the Gaussian solver with Method 2 is found to be the most effective combination of predicting accurate rate constants when compared against experimental data. When comparing two kinetic solvers, both reaction rate coefficients and species thermochemistry show good agreement at a wide range of temperatures, except for the rate coefficients calculated for C5 and C6 reactions (about a factor of 5–17 and 3–4 differences were obtained, respectively). From an application point of view, we incorporated the calculation results into the AramcoMech2.0 model, and found systematic improvements for predicting ignition delay time, laminar flame speed and speciation targets of 2-butene oxidation.

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13

Wang, Heng, and Joseph W. Bozzelli. "Thermochemistry and Kinetic Analysis of the Unimolecular Oxiranyl Radical Dissociation Reaction: A Theoretical Study." ChemPhysChem 17, no. 13 (April 18, 2016): 1983–92. http://dx.doi.org/10.1002/cphc.201600152.

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14

Martin, Jan M. L., Peter R. Taylor, J. P. Francois, and R. Gijbels. "Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule." Chemical Physics Letters 222, no. 5 (May 1994): 517–23. http://dx.doi.org/10.1016/0009-2614(94)00378-5.

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15

Ezzine, Mohammed, Alain Pellegatti, Christian Minot, Roland Jean-Marc Pellenq, Josette Olivier-Fourcade та Abdarrahim Boutalib. "Theoretical study of the thermochemistry of sulfur molecular crystals II. Lowest energy allotropes of polymeric ω-sulfurs". New Journal of Chemistry 22, № 12 (1998): 1505–14. http://dx.doi.org/10.1039/a805084h.

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16

Sabbah, Raphaël, and Meriem Gouali. "Energétique des liaisons inter et intramoléculaires dans les trois isomères de l'aminophénol." Canadian Journal of Chemistry 74, no. 4 (April 1, 1996): 500–507. http://dx.doi.org/10.1139/v96-054.

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The prsesent work is concerned with a thermodynamic study of the three aminophenol isomers (general formula: C6H7NO). It was achieved using four techniques: combustion calorimetry of small amounts of substance (a few milligrams), sublimation calorimetry, differential thermal analysis, and heat capacity measurements. From this study, it was possible: to determine the enthalpies of combustion, sublimation, and fusion of these compounds; to discuss the relative stability of the three molecules; to determine the intermolecular enthalpy bonds; to determine the experimental resonance energies and to compare them with the theoretical values; to determine the atomization enthalpies and to compare them with the values calculated from the energetical contributions previously determined in our laboratory; to consider the existence of an intramolecular hydrogen bond in the ortho isomer. Key words: thermodynamics; thermochemistry; calorimetry; differential thermal analysis; 2-aminophenol or ortho-aminophenol; 3-aminophenol or meta-aminophenol; 4-aminophenol or para-aminophenol; enthalpy of combustion, of sublimation, of fusion, of atomization, enthalpy of inter and intramolecular bonds; hydrogen bond; resonance energy; triple point temperature.

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17

Melnikov, Igor N., Vitaly G. Kiselev, Igor L. Dalinger, Alexey M. Starosotnikov, Nikita V. Muravyev, and Alla N. Pivkina. "Thermochemistry, Tautomerism, and Thermal Stability of 5,7-Dinitrobenzotriazoles." International Journal of Molecular Sciences 24, no. 6 (March 10, 2023): 5330. http://dx.doi.org/10.3390/ijms24065330.

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Nitro derivatives of benzotriazoles are safe energetic materials with remarkable thermal stability. In the present study, we report on the kinetics and mechanism of thermal decomposition for 5,7-dinitrobenzotriazole (DBT) and 4-amino-5,7-dinitrobenzotriazole (ADBT). The pressure differential scanning calorimetry was employed to study the decomposition kinetics of DBT experimentally because the measurements under atmospheric pressure are disturbed by competing evaporation. The thermolysis of DBT in the melt is described by a kinetic scheme with two global reactions. The first stage is a strong autocatalytic process that includes the first-order reaction (Ea1I = 173.9 ± 0.9 kJ mol−1, log(A1I/s−1) = 12.82 ± 0.09) and the catalytic reaction of the second order with Ea2I = 136.5 ± 0.8 kJ mol−1, log(A2I/s−1) = 11.04 ± 0.07. The experimental study was complemented by predictive quantum chemical calculations (DLPNO-CCSD(T)). The calculations reveal that the 1H tautomer is the most energetically preferable form for both DBT and ADBT. Theory suggests the same decomposition mechanisms for DBT and ADBT, with the most favorable channels being nitro-nitrite isomerization and C–NO2 bond cleavage. The former channel has lower activation barriers (267 and 276 kJ mol−1 for DBT and ADBT, respectively) and dominates at lower temperatures. At the same time, due to the higher preexponential factor, the radical bond cleavage, with reaction enthalpies of 298 and 320 kJ mol−1, dominates in the experimental temperature range for both DBT and ADBT. In line with the theoretical predictions of C–NO2 bond energies, ADBT is more thermally stable than DBT. We also determined a reliable and mutually consistent set of thermochemical values for DBT and ADBT by combining the theoretically calculated (W1-F12 multilevel procedure) gas-phase enthalpies of formation and experimentally measured sublimation enthalpies.

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18

Romanias, Manolis N., and Thanh Lam Nguyen. "Evaluating the Atmospheric Loss of H2 by NO3 Radicals: A Theoretical Study." Atmosphere 13, no. 8 (August 18, 2022): 1313. http://dx.doi.org/10.3390/atmos13081313.

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Molecular hydrogen (H2) is now considered among the most prominent substitute for fossil fuels. The environmental impacts of a hydrogen economy have received more attention in the last years, but still, the knowledge is relatively poor. In this work, the reaction of H2 with NO3 radical (the dominant night-time detergent of the atmosphere) is studied for the first time using high-level composite G3B3 and modification of high accuracy extrapolated ab initio thermochemistry (mHEAT) methods in combination with statistical kinetics analysis using non-separable semi-classical transition state theory (SCTST). The reaction mechanism is characterized, and it is found to proceed as a direct H-abstraction process to yield HNO3 plus H atom. The reaction enthalpy is calculated to be 12.8 kJ mol−1, in excellent agreement with a benchmark active thermochemical tables (ATcT) value of 12.2 ± 0.3 kJ mol−1. The energy barrier of the title reaction was calculated to be 74.6 and 76.7 kJ mol−1 with G3B3 and mHEAT methods, respectively. The kinetics calculations with the non-separable SCTST theory give a modified-Arrhenius expression of k(T) = 10−15 × T0.7 × exp(−6120/T) (cm3 s−1) for T = 200–400 K and provide an upper limit value of 10−22 cm3 s−1 at 298 K for the reaction rate coefficient. Therefore, as compared to the main consumption pathway of H2 by OH radicals, the title reaction plays an unimportant role in H2 loss in the Earth’s atmosphere and is a negligible source of HNO3.

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19

Kolonits, Mária, Balázs Réffy, Gábor Jancsó, and Magdolna Hargittai. "Molecular Structure and Thermochemistry of Tin Dibromide Monomers and Dimers. A Computational and Electron Diffraction Study." Journal of Physical Chemistry A 108, no. 32 (August 2004): 6778–83. http://dx.doi.org/10.1021/jp048667l.

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20

Luna, A., and M. Yanez. "Thermochemistry of the reaction of silicon Si+(2P) with methanol: a G2 molecular orbital study." Journal of Physical Chemistry 97, no. 41 (October 1993): 10659–69. http://dx.doi.org/10.1021/j100143a022.

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21

Ezzine, M., A. Pellegatti, C. Minot та R. J. M. Pellenq. "Theoretical Study of the Thermochemistry of Sulfur Molecular Crystals. I. Method and Application to α- and 1D-Polymerized Sulfurs". Journal of Physical Chemistry A 102, № 2 (січень 1998): 452–60. http://dx.doi.org/10.1021/jp972298u.

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22

Ribeiro da Silva, Manuel A. V., and Joana I. T. A. Cabral. "Experimental study on the thermochemistry of 1-(2H)-phthalazinone and phthalhydrazide." Journal of Chemical Thermodynamics 40, no. 5 (May 2008): 829–35. http://dx.doi.org/10.1016/j.jct.2008.01.010.

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23

Ribeiro da Silva, Manuel A. V., and Joana I. T. A. Cabral. "Experimental study on the thermochemistry of 5-nitroindole and 5-nitroindoline." Journal of Chemical Thermodynamics 41, no. 3 (March 2009): 355–60. http://dx.doi.org/10.1016/j.jct.2008.09.014.

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24

Ribeiro da Silva, Manuel A. V., Luísa M. P. F. Amaral, and Piotr Szterner. "Experimental study on the thermochemistry of some amino derivatives of uracil." Journal of Chemical Thermodynamics 43, no. 11 (November 2011): 1763–67. http://dx.doi.org/10.1016/j.jct.2011.06.003.

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25

Esseffar, M., A. Luna, O. Mo, and M. Yanez. "Thermochemistry of the Reactions of P+(3P) and P+(1D) with Formaldehyde. A G2 Molecular Orbital Study." Journal of Physical Chemistry 98, no. 35 (September 1994): 8679–86. http://dx.doi.org/10.1021/j100086a016.

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26

Ribeiro da Silva, Manuel A. V., and Ana Filipa L. O. M. Santos. "Experimental study on the thermochemistry of 2,5-dimethylthiophene and its acetyl derivative." Journal of Chemical Thermodynamics 40, no. 8 (August 2008): 1217–21. http://dx.doi.org/10.1016/j.jct.2008.04.005.

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27

Santos, Ana Filipa L. O. M., and Manuel A. V. Ribeiro da Silva. "A calorimetric and computational study of the thermochemistry of halogenated 1-phenylpyrrole derivatives." Journal of Chemical Thermodynamics 42, no. 12 (December 2010): 1441–50. http://dx.doi.org/10.1016/j.jct.2010.06.012.

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28

Ribeiro da Silva, Manuel A. V., Luísa M. P. F. Amaral, and Rodrigo V. Ortiz. "Experimental study on the thermochemistry of 3-nitrobenzophenone, 4-nitrobenzophenone and 3,3′-dinitrobenzophenone." Journal of Chemical Thermodynamics 43, no. 4 (April 2011): 546–51. http://dx.doi.org/10.1016/j.jct.2010.11.005.

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29

MANUEL, MERCEDES, OTILIA MO, and MANUEL YANEZ. "Thermochemistry of the reactions of F+(3P) and F+(1D) with hydrogen sulphide: a molecular orbital study." Molecular Physics 91, no. 3 (June 20, 1997): 503–12. http://dx.doi.org/10.1080/00268979709482740.

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30

Cheikh, Wafaa, Zsófia Borbála Rózsa, Christian Orlando Camacho López, Péter Mizsey, Béla Viskolcz, Milán Szőri, and Zsolt Fejes. "Urethane Formation with an Excess of Isocyanate or Alcohol: Experimental and Ab Initio Study." Polymers 11, no. 10 (September 22, 2019): 1543. http://dx.doi.org/10.3390/polym11101543.

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Анотація:

A kinetic and mechanistic investigation of the alcoholysis of phenyl isocyanate using 1-propanol as the alcohol was undertaken. A molecular mechanism of urethane formation in both alcohol and isocyanate excess is explored using a combination of an accurate fourth generation Gaussian thermochemistry (G4MP2) with the Solvent Model Density (SMD) implicit solvent model. These mechanisms were analyzed from an energetic point of view. According to the newly proposed two-step mechanism for isocyanate excess, allophanate is an intermediate towards urethane formation via six-centered transition state (TS) with a reaction barrier of 62.6 kJ/mol in the THF model. In the next step, synchronous 1,3-H shift between the nitrogens of allophanate and the cleavage of the C–N bond resulted in the release of the isocyanate and the formation of a urethane bond via a low-lying TS with 49.0 kJ/mol energy relative to the reactants. Arrhenius activation energies of the stoichiometric, alcohol excess and the isocyanate excess reactions were experimentally determined by means of HPLC technique. The activation energies for both the alcohol (measured in our recent work) and the isocyanate excess reactions were lower compared to that of the stoichiometric ratio, in agreement with the theoretical calculations.

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31

Hoyermann, Karlheinz, and Johann Seeba. "A direct study of the reaction of benzyl radicals with molecular oxygen: Kinetics and thermochemistry." Symposium (International) on Combustion 25, no. 1 (January 1994): 851–58. http://dx.doi.org/10.1016/s0082-0784(06)80719-8.

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32

Ioffe, I. N., A. A. Goryunkov, O. V. Boltalina, A. Y. Borschevsky, and L. N. Sidorov. "Computational Study of Structure and Thermochemistry of Some Endo‐ and Exohedral Fullerene Derivatives." Fullerenes, Nanotubes and Carbon Nanostructures 12, no. 1-2 (January 2, 2005): 169–73. http://dx.doi.org/10.1081/fst-120027152.

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33

Notario, Rafael, María Victoria Roux, Francisco Ros, Vladimir N. Emel’yanenko, Dzmitry H. Zaitsau, and Sergey P. Verevkin. "Thermochemistry of 1,3-diethylbarbituric and 1,3-diethyl-2-thiobarbituric acids: Experimental and computational study." Journal of Chemical Thermodynamics 77 (October 2014): 151–58. http://dx.doi.org/10.1016/j.jct.2014.06.001.

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34

Esseffar, M., A. Luna, O. Mó, and M. Yáñez. "Thermochemistry of the reactions of PH+2 (1A1) and PH+2 (3B1) with CO. A G2 molecular orbital study." Chemical Physics Letters 223, no. 3 (June 1994): 240–49. http://dx.doi.org/10.1016/0009-2614(94)00438-2.

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35

Imanzadeh, Mehdi, Karim Zare, Majid Monajjemi, and Ali Shamel. "Theoretical methods for measuring chemo-physical properties of nucleic acids during the radicalization of dna and the incidence of cancer." Nexo Revista Científica 32, no. 01 (July 2, 2019): 01–12. http://dx.doi.org/10.5377/nexo.v31i01.7983.

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Анотація:

One of cases considered for diagnosing DNA damages is diagnosing DNA probable damages against oxidizing agents, including oxidizing chemicals and various incident rays which cause the bases in the DNA to be oxidized and especially bases G in the DNA sequence which is more easily oxidized than the other bases. Therefore, the main objective of this comprehensive survey is to provide relevant information on measure physical chemical properties of nucleic acids during DNA radicalization and incidence of cancer using theoretical methods. The aim of the present study is to examine the single-stranded NBO with sequences of GG, CG, AA AG AC: AT CT GT TT followed by the levels of energy and form of orbital LUMO and HOMO obtained from Gaussian computations for above double-stranded sequences. Our results showed that form B genetic material is the most stable structure against physical and chemical agents. Only the number of molecular population and the levels of molecular dynamic vibration and molecular thermochemistry such as enthalpie and entropie are temperature independent. In addition to this, the gap between the layers and the potential and energy needed to oxidize the components in the two strands of DNA and its optimum structure will not change with temperature. Optimum conditions on DNA and its bonds are the temperature of 37 ° C and pH is 7 to 8.7. DNA has form B and the rate of physical protection is the highest.

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36

Ribeiro da Silva, Manuel A. V., Ana Filipa L. O. M. Santos, and Luísa M. P. F. Amaral. "A calorimetric and computational study on the thermochemistry of 2-(5H)-furanone and 2-(5H)-thiophenone." Journal of Chemical Thermodynamics 42, no. 4 (April 2010): 564–70. http://dx.doi.org/10.1016/j.jct.2009.11.013.

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37

Glukhovtsev, Mikhail N., Robert D. Bach, and Sergei Laiter. "High-level computational study on the thermochemistry of saturated and unsaturated three- and four-membered nitrogen and phosphorus rings." International Journal of Quantum Chemistry 62, no. 4 (1997): 373–84. http://dx.doi.org/10.1002/(sici)1097-461x(1997)62:4<373::aid-qua5>3.0.co;2-t.

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38

Cataldo, Franco. "Thermochemistry of Sulfur-Based Vulcanization and of Devulcanized and Recycled Natural Rubber Compounds." International Journal of Molecular Sciences 24, no. 3 (January 30, 2023): 2623. http://dx.doi.org/10.3390/ijms24032623.

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The vulcanization of rubber compounds is an exothermal process. A carbon black-filled and natural rubber-based (NR) formulation was mixed with different levels of sulfur (0.5, 1.0, 2.0, 4.0 and 6.0 phr) and studied with differential scanning calorimetry (DSC) for the determination of the vulcanization enthalpy. It was found that the vulcanization enthalpy is dependent on the amount of sulfur present in the compound and the vulcanization heat released was −18.4 kJ/mol S if referred to the entire rubber compound formulation or −46.0 kJ/mol S if the heat released is referred only to the NR present in the compound. The activation energy for the vulcanization of the rubber compounds was also determined by a DSC study at 49 kJ/mol and found to be quite independent from the sulfur content of the compounds under study. A simplified thermochemical model is proposed to explain the main reactions occurring during the vulcanization. The model correctly predicts that the vulcanization is an exothermal process although it gives an overestimation of the vulcanization enthalpy (which is larger for the EV vulcanization package and smaller for the conventional vulcanization system). If the devulcanization is conducted mechanochemically in order to break selectively the sulfur-based crosslinks, then the natural rubber compounds recovered from used tires can be re-vulcanized again and the exothermicity of such process can be measured satisfactorily with DSC analysis. This paper not only proposes a simplified mechanism of vulcanization and devulcanization but also proposes an analytical method to check the devulcanization status of the recycled rubber compound in order to distinguish truly devulcanized rubber from reclaimed rubber.

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39

Badenes, María P., and Carlos J. Cobos. "Ab initio and DFT study of the molecular conformations and the thermochemistry of the CH2CHC(O)OONO2 (APAN) atmospheric molecule and of the CH2CHC(O)OO and CH2CHC(O)O radicals." Journal of Molecular Structure: THEOCHEM 814, no. 1-3 (July 2007): 51–60. http://dx.doi.org/10.1016/j.theochem.2007.02.038.

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40

Ribeiro da Silva, Manuel A. V., and Joana I. T. A. Cabral. "Corrigendum to “Experimental study on the thermochemistry of 1-(2H)-phthalazinone and phthalhydrazide” [J. Chem. Thermodyn. 40 (2008) 829–835]." Journal of Chemical Thermodynamics 40, no. 12 (December 2008): 1698. http://dx.doi.org/10.1016/j.jct.2008.08.001.

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41

Badenes, María P., María E. Tucceri, and Carlos J. Cobos. "Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides." Computational and Theoretical Chemistry 1009 (April 2013): 86–93. http://dx.doi.org/10.1016/j.comptc.2012.12.025.

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42

Slagle, Irene R., Emil Ratajczak, and David Gutman. "Study of the thermochemistry of the ethyl + molecular oxygen .dblharw. ethylperoxy (C2H5O2) and tert-butyl + molecular oxygen .dblharw. tert-butylperoxy (tert-C4H9O2) reactions and of the trend in the alkylperoxy bond strengths." Journal of Physical Chemistry 90, no. 3 (January 1986): 402–7. http://dx.doi.org/10.1021/j100275a010.

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43

Dong, Caixia, Limin Han, Jucai Yang, and Lin Cheng. "Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSin0/-/2- (n = 6–16)." International Journal of Molecular Sciences 20, no. 12 (June 15, 2019): 2933. http://dx.doi.org/10.3390/ijms20122933.

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We have carried out a global search of systematic isomers for the lowest energy of neutral and Zintl anionic Zr-doped Si clusters ZrSin0/-/2- (n = 6–16) by employing the ABCluster global search method combined with the mPW2PLYP double-hybrid density functional. In terms of the evaluated energies, adiabatic electron affinities, vertical detachment energies, and agreement between simulated and experimental photoelectron spectroscopy, the true global minimal structures are confirmed. The results reveal that structural evolution patterns for neutral ZrSin clusters prefer the attaching type (n = 6–9) to the half-cage motif (n = 10–13), and finally to a Zr-encapsulated configuration with a Zr atom centered in a Si cage (n = 14–16). For Zintl mono- and di-anionic ZrSin-/2-, their growth patterns adopt the attaching configuration (n = 6–11) to encapsulated shape (n = 12–16). The further analyses of stability and chemical bonding make it known that two extra electrons not only perfect the structure of ZrSi15 but also improve its chemical and thermodynamic stability, making it the most suitable building block for novel multi-functional nanomaterials.

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44

Haworth, Naomi L., Michael B. Sullivan, Angela K. Wilson, Jan M. L. Martin, and Leo Radom. "Structures and Thermochemistry of Calcium-Containing Molecules." Journal of Physical Chemistry A 109, no. 40 (October 2005): 9156–68. http://dx.doi.org/10.1021/jp052889h.

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45

Bouchoux, Guy, Danielle Leblanc, William Bertrand, Terance B. McMahon, Jan E. Szulejko, Florence Berruyer-Penaud, Otilia Mó, and Manuel Yáñez. "Protonation Thermochemistry of Selected Hydroxy- and Methoxycarbonyl Molecules." Journal of Physical Chemistry A 109, no. 51 (December 2005): 11851–59. http://dx.doi.org/10.1021/jp054955l.

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46

Bolmatenkov, Dmitrii N., Mikhail I. Yagofarov, Andrey A. Sokolov, Marat A. Ziganshin, and Boris N. Solomonov. "The heat capacities and fusion thermochemistry of sugar alcohols between 298.15 K and Tm: The study of D-sorbitol, D-mannitol and myo-inositol." Journal of Molecular Liquids 330 (May 2021): 115545. http://dx.doi.org/10.1016/j.molliq.2021.115545.

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47

RAGHAVACHARI, KRISHNAN, BORIS STEFANOV, and LARRY CURTISS. "Accurate density functional thermochemistry for larger molecules." Molecular Physics 91, no. 3 (June 20, 1997): 555–59. http://dx.doi.org/10.1080/00268979709482745.

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48

RAGHAVACHARI, By KRISHNAN, BORIS B. STEFANOV, and LARRY A. CURTISS. "Accurate density functional thermochemistry for larger molecules." Molecular Physics 91, no. 3 (June 1997): 555–60. http://dx.doi.org/10.1080/002689797171445.

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49

Nagy, Balázs, Péter Szakács, József Csontos, Zoltán Rolik, Gyula Tasi, and Mihály Kállay. "High-Accuracy Theoretical Thermochemistry of Atmospherically Important Sulfur-Containing Molecules." Journal of Physical Chemistry A 115, no. 26 (July 7, 2011): 7823–33. http://dx.doi.org/10.1021/jp203406d.

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50

Zachariah, Michael R., and Carl F. Melius. "Theoretical Calculation of Thermochemistry for Molecules in the Si−P−H System." Journal of Physical Chemistry A 101, no. 5 (January 1997): 913–18. http://dx.doi.org/10.1021/jp9617377.

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