Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26310%2F11%3APU96407" target="_blank" >RIV/00216305:26310/11:PU96407 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes
Original language description
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.
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
CA - Inorganic chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů