Relevant bibliographies by topics / Isodesmic reactions

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters

Academic literature on the topic 'Isodesmic reactions'

Author: Grafiati
Published: 4 June 2021
Last updated: 25 July 2025

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Journal articles on the topic "Isodesmic reactions"

1

Ponomarev, D. A., and V. V. Takhistov. "What are Isodesmic Reactions?" Journal of Chemical Education 74, no. 2 (1997): 201. http://dx.doi.org/10.1021/ed074p201.

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Su, Xin Fang. "Density Functional Studies on the Standard Heats of Formation for Nitroaromatic Molecules." Advanced Materials Research 1095 (March 2015): 415–18. http://dx.doi.org/10.4028/www.scientific.net/amr.1095.415.

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The standard heats of formation for 12 nitroaromatic molecules in gas at 298 K were calculated at B3P86/6-311G** levels using different isodesmic reactions. Comparison between the computational results and the experimental values reveals that using methane as reference compound to design isodesmic reaction is able to predict satisfactory results of heats of formation for ortho-substituted nitroaromatic molecules; however, using benzene as reference compound is able to give agreement with experimental data for meta-substituted and para-substituted nitroaromatic molecules.
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3

Takhistov, V. V., and D. A. Ponomarev. "Isodesmic reactions and thermochemistry of ions." Organic Mass Spectrometry 29, no. 8 (1994): 395–412. http://dx.doi.org/10.1002/oms.1210290802.

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Fortunelli, Alessandro, and Massimo Selmi. "Density functional calculations on hydrocarbon isodesmic reactions." Chemical Physics Letters 223, no. 4 (1994): 390–96. http://dx.doi.org/10.1016/0009-2614(94)00459-5.

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5

Bhawal, Benjamin N., and Bill Morandi. "Isodesmic Reactions in Catalysis - Only the Beginning?" Israel Journal of Chemistry 58, no. 1-2 (2017): 94–103. http://dx.doi.org/10.1002/ijch.201700116.

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Chan, Bun, and Amir Karton. "Polycyclic aromatic hydrocarbons: from small molecules through nano-sized species towards bulk graphene." Physical Chemistry Chemical Physics 23, no. 32 (2021): 17713–23. http://dx.doi.org/10.1039/d1cp01659h.

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Parker, Vernon D., Kishan L. Handoo, Frode Roness, and Mats Tilset. "Electrode potentials and the thermodynamics of isodesmic reactions." Journal of the American Chemical Society 113, no. 20 (1991): 7493–98. http://dx.doi.org/10.1021/ja00020a007.

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McAdoo, David J. "Comment on ‘isodesmic reactions and thermochemistry of ions’." Journal of Mass Spectrometry 30, no. 2 (1995): 388–89. http://dx.doi.org/10.1002/jms.1190300225.

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9

TAKHISTOV, V. V., and D. A. PONOMAREV. "ChemInform Abstract: Isodesmic Reactions and Thermochemistry of Ions." ChemInform 26, no. 3 (2010): no. http://dx.doi.org/10.1002/chin.199503319.

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10

Exner, Otto, and Stanislav Böhm. "Resonance Energy in Benzene Derivatives with a Variable Functional Group." Collection of Czechoslovak Chemical Communications 66, no. 11 (2001): 1623–37. http://dx.doi.org/10.1135/cccc20011623.

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Three isodesmic reactions were investigated in which a variable substituent is transferred from a saturated to an unsaturated hydrocarbon residue: ethane → ethene, methane → benzene, ethane → benzene. Their reaction energies could serve as a measure of substituent resonance ability. They were calculated for 31 substituents by the density functional theory (DFT) at the B3LYP/6-311+G(d,p) level, and served as a model for systematic comparison of the DFT energies and experimental enthalpies of formation ∆fH°(298). It turned out that calculations at this level are more reliable than experiments; t
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Dissertations / Theses on the topic "Isodesmic reactions"

1

Lourenço, Ricardo Vessecchi. "A utilização da química computacional em processos químicos relacionados à ionização por electrospray." Universidade de São Paulo, 2009. http://www.teses.usp.br/teses/disponiveis/59/59138/tde-02062010-075318/.

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Nas últimas décadas, o desenvolvimento das técnicas de ionização à pressão atmosférica impulsionou a espectrometria de massas, na caracterização e elucidação estrutural de compostos de grande massa molecular. O surgimento dessas técnicas foi o responsável pela amplitude nas aplicações e estudos de espectrometria de massas, sendo a ionização por electrospray a mais versátil dentre essas fontes de ionização. O caráter eletrolítico da fonte de ionização por electrospray permite-se obter íons provenientes de três processos químicos: i) ácido-base; ii) redox e iii) complexação. A extensão com que c
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2

Teplá, Romana. "Termochemické vlastnosti lineárních polynitraminů." Master's thesis, Vysoké učení technické v Brně. Fakulta chemická, 2011. http://www.nusl.cz/ntk/nusl-216763.

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The work is focused on the obtaining thermochemical properties of the linear polynitramines to predict their detonation properties. The basic thermochemical parameters are enthalpies ?f H° (298,g) in the gas and solid phase as well. The values of the enthalpy in the gas phase were obtained at a theoretical level by quantum chemical DFT calculations using both an isodesmic reactions and direct thermochemical G-Gaussian recipes. Conversion to the enthalpy in the solid phase ?f H° (298,s) was carried out using sublimation enthalpies ?s H° (298,g) obtained on the empirical level. The results were
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Caramori, Giovanni Finoto. "Estudo computacional de [2.2]ciclofanos." Universidade de São Paulo, 2006. http://www.teses.usp.br/teses/disponiveis/59/59138/tde-20102006-053102/.

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Neste trabalho foram estudados computacionalmente os [2.2]ciclofanos ([2.2]paraciclofano (1), anti-[2.2]metaciclofano (2a), sin-[2.2]metaciclofano (2b) e [2.2]metaparaciclofano (3)), que são os [2n]ciclofanos mais simples, contendo dois anéis fenílicos conectados por duas pontes etilênicas. Os ciclofanos têm apresentado inúmeras aplicações importantes, podendo atuar como auxiliares em sínteses assimétricas e como catalisadores que simulam funções enzimáticas, apresentando seletividade em relação aos substratos. Eles são empregados tanto em químicab supramolecular quanto em áreas biomédicas. Es
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Book chapters on the topic "Isodesmic reactions"

1

Sastre, Sebastián, Rodrigo Casasnovas, Francisco Muñoz, and Juan Frau. "Isodesmic reaction for pK a calculations of common organic molecules." In Highlights in Theoretical Chemistry. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-41272-1_7.

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