From Coordination Polyhedra to Molecular Environment and Back Interplay between Coordinate and Hydrogen Bonds in Two Polymorphs of a Cobalt Complex

被引：16

作者：

Ananyev, Ivan V. ^{[1
]}

Nefedov, Sergey E. ^{[2
]}

Lyssenko, Konstantin A. ^{[1
]}

机构：

[1] Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpds, Moscow 119991, Russia

[2] Russian Acad Sci, NS Kurnakov Gen & Inorgan Chem Inst, Moscow 119991, Russia

来源：

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY | 2013年 / 15期

基金：

俄罗斯基础研究基金会;

关键词：

Coordination modes; Polymorphism; Structure elucidation; Density functional calculations; Electronic structure; Hydrogen bonds; DISSOCIATION-ENERGY; CRYSTAL-STRUCTURE; LIGANDS; PACKING; DONORS; SET;

D O I：

10.1002/ejic.201201363

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Two crystalline modifications of a cobalt(II) benzoate complex containing substituted pyrazole ligands are investigated. The polymorphs are characterized by different intermolecular bonding as well as by different metal-atom environments. A thorough analysis of the chemical bonding patterns by means of Bader's Atoms in Molecules theory reveals the significant role of NH center dot center dot center dot O hydrogen bonds in charge transfer within the molecule and in stabilization of unfavorable [4+1] cobalt polyhedra. Specifically, an estimation of the interaction energies according to an Espinosa correlation scheme shows the significant contribution of H bonds to the stabilization energy of the molecular conformations.

引用

页码：2736 / 2743

页数：8

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