Collect. Czech. Chem. Commun. 2005, 70, 1055-1081

Electric Properties of Cyanoborane Isomers

Miroslav Medveďa,*, Ivan Černušákb, Stanislav Kedžuchc and Jozef Nogab,c

a Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, SK-97400 Banská Bystrica, Slovak Republic
b Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská dolina CH1, SK-84215 Bratislava, Slovak Republic
c Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava, Slovak Republic


Cyanoborane isomers and their acyclic and cyclic oligomers serve as useful models for studying properties of molecules with alternating electron-rich and electron-deficient groups. Static electric properties including electronic dipole moment, polarizability, first and second hyperpolarizabilities of three stable isomeric monomers - boranylmethanenitrile, borazirene and 1-(methanylidyne)borazan-1-ium-2-ide - have been calculated at the MP2, CCSD and CCSD(T) levels using various basis sets. In addition, frequency-dependent (hyper)- polarizabilities of the most stable isomer have been evaluated via the CCSD response theory.

Keywords: Electric properties; Electron correlation; Complete basis set limit; Cyanoboranes; Dipole moment; Polarizability; CCSD; Ab initio calculations.

References: 95 live references.