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Interaction of two functional groups through the benzene ring: Theory and experiment
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SYSNO ASEP 0333135 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Interaction of two functional groups through the benzene ring: Theory and experiment Author(s) Böhm, S. (CZ)
Exner, Otto (UOCHB-X)Number of authors 2 Source Title Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651
Roč. 30, č. 7 (2009), s. 1069-1074Number of pages 6 s. Language eng - English Country US - United States Keywords B3LYP ; benzene derivatives ; enthalpy of formation ; resonance Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000265250800007 DOI 10.1002/jcc.21131 Annotation Energies of 132 benzene para bis-derivatives calculated within the framework of the density functional theory at the level B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p) were used for correlations of two types. Correlation with the experimental enthalpies of formation clearly revealed that the published experimental data are generally not dependable and may be loaded with errors of more than 10 kJ mol-1. On the other hand, the calculated relative energies are biased so that the interaction of the two substituents is systematically overestimated. This shortcoming was insignificant for our correlations of the second type, in which the interaction of substituents expressed in terms of isodesmic reactions was analyzed depending on the effects of inductive and resonance. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2010
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