Publication result 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
English Title
Hydrolysis of (un)saturated N-heterocyclic carbenes
Type
Abstract
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.
English 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
Key words in English
RHF methods, DFT methods, infrared spectroscopy, isomers
Authors
KULOVANÁ, E.; RICHTERA, L.; HERMANOVÁ, S.; JANČÁŘ, J.
RIV year
2012
Released
17.08.2011
Publisher
Česká společnost chemická
Location
Praha
ISBN
0009-2770
Periodical
CHEMICKE LISTY
Volume
105
Number
18
State
Czech Republic
Pages from
s948
Pages to
s949
Pages count
1