Do nitrogen bases form chlorine-shared and ion-pair halogen bonds?

被引：22

作者：

Del Bene, Janet E. ^{[1
]}

Alkorta, Ibon ^{[2
]}

Elguero, Jose ^{[2
]}

机构：

[1] Youngstown State Univ, Dept Chem, Youngstown, OH 44555 USA

[2] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 508卷 / 1-3期

关键词：

SPIN COUPLING-CONSTANTS; GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; BODY PERTURBATION-THEORY; AUGMENTED BASIS-SETS; ELECTRON CORRELATION; HYDROGEN-BOND; AB-INITIO; ANION CALCULATIONS; COMPLEXES;

D O I：

10.1016/j.cplett.2011.03.085

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：

Ab initio calculations have been carried out to investigate the structures, binding energies, and spin-spin coupling constants of complexes with FCl as the Lewis acid and a series of sp, sp(2), and sp(3) hybridized nitrogen bases. These properties indicate that neutral complexes are stabilized by traditional F-Cl center dot center dot center dot N halogen bonds, although the chlorine-shared character of the bond is greater with sp2 and sp3 bases. Thus, these complexes are dramatically different from neutral complexes FCl:CNX with sp hybridized carbon bases, which exhibit traditional, chlorine-shared, and ion-pair halogen bonds. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：6 / 9

页数：4

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