From Coordination Polyhedra to Molecular Environment and Back – Interplay between Coordinate and Hydrogen Bonds in Two Polymorphs of a Cobalt Complex. Issue 13 (4th April 2013)

• Record Type: Journal Article
• Authors: Ananyev, Ivan V.; Nefedov, Sergey E.; Lyssenko, Konstantin A.
• Is Part Of: European journal of inorganic chemistry. Issue 13(2015)
• Page Start: 2736
• Page End: 2743
• Publication Date: 2013-04-04
• Subjects: Coordination modes -- Polymorphism -- Structure elucidation -- Density functional calculations -- Electronic ­structure -- Hydrogen bonds; Chemistry, Inorganic -- Periodicals; Organometallic chemistry -- Periodicals; Bioinorganic chemistry -- Periodicals; Solid state chemistry -- Periodicals; 546
• DOI: 10.1002/ejic.201201363
• Languages: English
• ISSNs: 1434-1948

Abstract

Abstract: 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 N–H··· 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. Abstract : A thorough analysis of the chemical bonding patterns in two polymorphs of a cobalt(II) benzoate complex with substituted pyrazole ligands by using Bader's "Atoms in Molecules" theory reveals the crucial role of N–H··· O hydrogen bonds in the stabilization of unfavorable [4+1] cobalt polyhedron.