Publication detail

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

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

Original Title

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

Type

abstract

Language

English

Original Abstract

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.

Keywords

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

Authors

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

Released

17. 8. 2011

Publisher

Česká společnost chemická

Location

Praha

ISBN

0009-2770

Periodical

Chemické listy

Year of study

105

Number

18

State

Czech Republic

Pages from

s919

Pages to

s920

Pages count

1