Detail publikace

Prediction of the Structure and Properties of (Un)saturated N-heterocyclic Carbenes

KULOVANÁ, E. RICHTERA, L. GRŮZA, J. JANČÁŘ, J.

Originální název

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

Strany od

Strany do

Strany počet

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"
}