Predicting face-to-face arene-arene binding energies

被引：27

作者：

Beg, Shana ^{[1
]}

Waggoner, Kristine ^{[1
]}

Ahmad, Yusuf ^{[1
]}

Watt, Michelle ^{[1
]}

Lewis, Michael ^{[1
]}

机构：

[1] St Louis Univ, Dept Chem, St Louis, MO 63103 USA

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 455卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.02.043

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：

Parallel face-to-face arene-arene binding energies between benzene and multi-halo substituted aromatics and between tyrptophan and multi-halo substituted aromatics were calculated at the MP2( full)/6-311G** level of theory. A correlation was investigated between the binding energy and either the quadrupole moment (Theta(zz)) or the sum of the Hammett substituent constant sigma(p)(Sigma sigma(p)) of the substituted aromatic. For both benzene and tryptophan, an excellent correlation was found between the calculated binding energy with multi-halo substituted aromatics and the sum of the Sigma sigma(p) values of the substituted aromatics. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：98 / 102

页数：5

共 31 条

[1]

[Anonymous], ADV ORGANIC CHEM REA

[2]

BATTAGLIA MR, 1981, CHEM PHYS LETT, V78, P420

[3] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].