The electron localization function description of aromaticity in five-membered rings

被引：50
|
作者：
Chestnut, DB [1 ]
Bartolotti, LJ
机构：
[1] Duke Univ, Dept Chem, Paul M Gross Chem Lab, Durham, NC 27708 USA
[2] N Carolina Supercomp Ctr, Res Triangle Pk, NC 27709 USA
来源：
CHEMICAL PHYSICS | 2000年 / 253卷 / 01期
关键词：
electron localization function; cyclopentadienyl systems; resonance energies; homomolecular homodesmotic approach;
D O I：
10.1016/S0301-0104(99)00366-3
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The electron localization function (ELF) has been calculated at the B3LYP/6-31+G(d,p)//MP2/6-31+G(d,p) level for a series of substituted five-membered cyclopentadienyl systems. While the behavior of the ELF data for the formally double C=C bond is somewhat chaotic, that of the formally single C-C bond shows a strong and smooth correlation with resonance energies, E(H), calculated at the BLYP/6-311G(d,p)//BLYP/6-31G(d) level in the homomolecular homodesmotic approach. When appropriately scaled, the functional behavior of the C-C bond basin populations and pair numbers follow very closely that found empirically for the reduced vapor density of real liquid-vapor coexistence curves. (C) 2000 Elsevier Science B.V. All rights reserved.
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页码：1 / 11
页数：11
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