Publication detail
Prediction of the Structure and Properties of (Un)saturated N-heterocyclic Carbenes
KULOVANÁ, E. RICHTERA, L. GRŮZA, J. JANČÁŘ, J.
Original Title
Prediction of the Structure and Properties of (Un)saturated N-heterocyclic Carbenes
Type
conference paper
Language
English
Original Abstract
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.
Keywords
Molecular modelling, N-heterocyclic carbenes, DFT methods, hydrogen bond, transition states
Authors
KULOVANÁ, E.; RICHTERA, L.; GRŮZA, J.; JANČÁŘ, J.
RIV year
2012
Released
7. 12. 2012
Publisher
VUT v Brně, Fakulta chemická
Location
Brno
ISBN
978-80-214-4644-1
Book
Studentská konference Chemie je život
Edition number
1
Pages from
72
Pages to
77
Pages count
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"
}