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