Halogen bonded complexes between volatile anaeshetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119292" target="_blank" >RIV/61989592:15310/11:33119292 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00360674
Result on the web
<a href="http://dx.doi.org/10.1039/c0cp02085k" target="_blank" >http://dx.doi.org/10.1039/c0cp02085k</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c0cp02085k" target="_blank" >10.1039/c0cp02085k</a>
Alternative languages
Result language
angličtina
Original language name
Halogen bonded complexes between volatile anaeshetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study
Original language description
The structures and intermolecular interactions in the halogen bonded complexes of anaesthetics (chloroform, halothane, enflurane and isoflurane) with formaldehyde were studied by ab initio MP2 and CCSD(T) methods. The CCSD(T)/CBS calculated binding energies of these complexes are between -2.83 and -4.21 kcal mol-1. The largest stabilization energy has been found for the C-Br---O bonded halothane---OCH2 complex. In all complexes the C-X bond length (where X = Cl, Br) is slightly shortened, in comparisonto a free compound, and an increase of the C-X stretching frequency is observed. The electrostatic interaction was excluded as being responsible for the C-X bond contraction. It is suggested that contraction of the C-X bond length can be explained in terms of the Pauli repulsion (the exchange overlap) between the electron pairs of oxygen and halogen atoms in the investigated complexes.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>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
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
13
Issue of the periodical within the volume
11
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
5105-5113
UT code for WoS article
000287930100039
EID of the result in the Scopus database
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