Publication detail

Hydrolysis of (un)saturated N-heterocyclic carbenes

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

Original Title

Hydrolysis of (un)saturated N-heterocyclic carbenes

Type

abstract

Language

English

Original Abstract

The prediction of the structures of possible N-heterocyclic carbenes hydrolysis products was performed. All structures were optimized at RHF and at DFT level with B3LYP, O3LYP and B3PW91 functional. Infrared intensities at RHF and DFT level were calculated from optimized structures.

Keywords

RHF methods, DFT methods, infrared spectroscopy, isomers

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

s948

Pages to

s949

Pages count

1