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Halogen bonded complexes between volatile anaeshetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study
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SYSNO ASEP 0360674 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Halogen bonded complexes between volatile anaeshetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study Author(s) Zierkiewicz, W. (PL)
Wieczorek, R. (PL)
Hobza, Pavel (UOCHB-X) RID, ORCID
Michalska, D. (PL)Number of authors 4 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 13, č. 11 (2011), s. 5105-5113Number of pages 9 s. Language eng - English Country GB - United Kingdom Keywords halogen bond ; anaesthetics ; ab initio calculation Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000287930100039 DOI 10.1039/c0cp02085k Annotation 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 comparison to 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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