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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Prediction of the Structure and Properties of (Un)saturated N-heterocyclic Carbenes Prediction of the Structure and Properties of (Un)saturated N-heterocyclic Carbenes (en)
skos:prefLabel	Prediction of the Structure and Properties of (Un)saturated N-heterocyclic Carbenes Prediction of the Structure and Properties of (Un)saturated N-heterocyclic Carbenes (en)
skos:notation	RIV/00216305:26310/12:PU100948!RIV13-MSM-26310___
http://linked.open...avai/predkladatel	Fakulta chemická
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021630501)
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Jančář, Josef Kulovaná, Eva Richtera, Lukáš
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoké učení technické v Brně / Fakulta chemická
http://linked.open...dnocenehoVysledku	161046
http://linked.open...ai/riv/idVysledku	RIV/00216305:26310/12:PU100948
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Molecular modelling, N-heterocyclic carbenes, DFT methods, hydrogen bond, transition states (en)
http://linked.open.../riv/klicoveSlovo	hydrogen bond transition states Molecular modelling N-heterocyclic carbenes DFT methods
http://linked.open...ontrolniKodProRIV	[2ECF4B413F2A]
http://linked.open...v/mistoKonaniAkce	Brno
http://linked.open...i/riv/mistoVydani	Brno
http://linked.open...i/riv/nazevZdroje	Studentská konference Chemie je život
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2012
http://linked.open...iv/tvurceVysledku	Jančář, Josef Richtera, Lukáš Kulovaná, Eva
http://linked.open...vavai/riv/typAkce	EUR - Evropská
http://linked.open.../riv/zahajeniAkce	2012-12-07 (xsd:date)
http://linked.open...n/vavai/riv/zamer	Multifunkční heterogenní materiály na bázi syntetických polymerů a biopolymerů
number of pages	6 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Vysoké učení technické v Brně. Fakulta chemická
https://schema.org/isbn	978-80-214-4644-1
http://localhost/t...ganizacniJednotka	26310
is http://linked.open...avai/riv/vysledek of	Prediction of the Structure and Properties of (Un)saturated N-heterocyclic Carbenes

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