期刊
TETRAHEDRON LETTERS
卷 50, 期 52, 页码 7351-7354出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tetlet.2009.10.064
关键词
Resonance effect; Molecular electrostatic potential; Isodesmic reactions; Density functional theory; Substituent effects
资金
- CSIR
- Department of Science and Technology (DST), Government of India [SR/S1/OC-41/2006]
Substituent resonance constant, sigma(V)(R) is calculated front Substituted benzenes using molecular electrostatic potential (MESP). The reliability of sigma(V)(R) is rigorously verified using isodesmic reactions and found that the energy component of substituent resonance effect is proportional to sigma(V)(R). Thus the MESP approach enabled the definition to an electrostatic scale Of substituent resonance effect. (C) 2009 Elsevier Ltd. All rights reserved.
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