Detail publikačního výsledku
Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes
KULOVANÁ, E.; RICHTERA, L.; HERMANOVÁ, S.; JANČÁŘ, J.
Originální název
Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes
Anglický název
Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes
Druh
Abstrakt
Originální abstrakt
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.
Anglický abstrakt
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.
Klíčová slova
electrostatic potential map, geometry optimization, RHF methods, DFT methods, infrared spectroscopy
Klíčová slova v angličtině
electrostatic potential map, geometry optimization, RHF methods, DFT methods, infrared spectroscopy
Autoři
KULOVANÁ, E.; RICHTERA, L.; HERMANOVÁ, S.; JANČÁŘ, J.
Rok RIV
2012
Vydáno
17.08.2011
Nakladatel
Česká společnost chemická
Místo
Praha
ISSN
0009-2770
Periodikum
CHEMICKE LISTY
Svazek
105
Číslo
18
Stát
Česká republika
Strany od
s919
Strany do
s920
Strany počet
1