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The Role of C–H···H–B Interactions in Establishing Rotamer Configurations in Metallabis(dicarbollide) Systems
Author(s) -
JuárezPérez Emilio José,
Núñez Rosario,
Viñas Clara,
Sillanpää Reijo,
Teixidor Francesc
Publication year - 2010
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201000157
Subject(s) - chemistry , borane , conformational isomerism , ion , intermolecular force , crystallography , non covalent interactions , cluster (spacecraft) , carborane , covalent bond , transition metal , stereochemistry , computational chemistry , hydrogen bond , molecule , organic chemistry , computer science , programming language , catalysis
The aim of this work is to explore the self‐interaction capability of the anion [3,3′‐Co(1,2‐C 2 B 9 H 11 ) 2 ] – through C cluster –H ··· H–B ( C c –H ··· H–B) dihydrogen bonds. A set of theoretical and empirical data aiming to establish the main rules that account for the binding mode between the negatively charged borane framework made by [3,3′‐Co(1,2‐C 2 B 9 H 11 ) 2 ] – and the [NMe 4 ] + ions have been compiled. The interaction between cation and anion is mainly electrostatic but the covalent contribution is also proven and quantified. The existing intermolecular H ··· H short contacts have been studied and are compared with available data from the Cambridge Structural Database. The results show that the electronic configuration of the transition metal atom in the sandwich complex is not enough to define the preferred rotamer due to the influence of the anion environment and the H ··· H interactions present in the solid state. We present a methodology with widely used theoretical tools to study cation ··· cobaltabisdicarbollide interactions in the solid state.