Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes

abstrakt

angličtina

To confirm the behaviour of carbenes and their precursors based on chlorides selected molecular orbitals and electrostatic potential maps were calculated. Subsequently, geometry optimization at RHF and DFT level was performed. The calculations were extended by different DFT funtionals with 6-31G(d) basis set.

electrostatic potential map, geometry optimization, RHF methods, DFT methods, infrared spectroscopy

KULOVANÁ, E.; RICHTERA, L.; HERMANOVÁ, S.; JANČÁŘ, J.

17. 8. 2011

Česká společnost chemická

Praha

0009-2770

Chemické listy

105

18

Česká republika

s919

s920

1