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KULOVANÁ, E. RICHTERA, L. GRŮZA, J. JANČÁŘ, J.
Originální název
Prediction of the Structure and Properties of (Un)saturated N-heterocyclic Carbenes
Typ
článek ve sborníku ve WoS nebo Scopus
Jazyk
angličtina
Originální abstrakt
Molecular modelling represents a powerful tool enabling to predict new compounds, particular properties and subsequently to interpret the experimental data. To confirm the behaviour of N-heterocyclic carbenes and their chloride precursors selected characteristics of a molecule were investigated. The calculation of significant molecular orbitals and electrostatic potential maps was made. Subsequently, bond distances and bond angles of representative imidazole and imidazoline compounds and from them prepared free carbenes were obtained by using computer programs. Data of structural similar compounds, which have been already characterized, were obtained from CCDC (Cambridge Crystallographic Data Centre) and were compared with the calculated data. Subsequently, the mechanism of the ring-opening polymerization of lactide was investigated. Based on calculated energies of all stationary points the novel approach of chain-end-activated mechanism was suggested.
Klíčová slova
Molecular modelling, N-heterocyclic carbenes, DFT methods, hydrogen bond, transition states
Autoři
KULOVANÁ, E.; RICHTERA, L.; GRŮZA, J.; JANČÁŘ, J.
Rok RIV
2012
Vydáno
7. 12. 2012
Nakladatel
VUT v Brně, Fakulta chemická
Místo
Brno
ISBN
978-80-214-4644-1
Kniha
Studentská konference Chemie je život
Číslo edice
1
Strany od
72
Strany do
77
Strany počet
6
BibTex
@inproceedings{BUT95703, author="KULOVANÁ, E. and RICHTERA, L. and GRŮZA, J. and JANČÁŘ, J.", title="Prediction of the Structure and Properties of (Un)saturated N-heterocyclic Carbenes", booktitle="Studentská konference Chemie je život", year="2012", number="1", pages="72--77", publisher="VUT v Brně, Fakulta chemická", address="Brno", isbn="978-80-214-4644-1" }