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Infrared–optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of C–H_ _ _p interactions
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SYSNO ASEP 0332929 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Infrared–optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of C–H_ _ _p interactions Author(s) Maity, S. (IN)
Sedlák, Robert (UOCHB-X) RID
Hobza, Pavel (UOCHB-X) RID, ORCID
Patwari, G. N. (IN)Number of authors 4 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 11, č. 42 (2009), s. 9738-9743Number of pages 6 s. Language eng - English Country GB - United Kingdom Keywords IR-UV spectroscopy ; ab initio calculations ; phenylacetylene ; borane-trimethylamine 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 000271033200015 DOI 10.1039/b911926d Annotation The structure of the binary complex between phenylacetylene and borane-trimethylamine has been elucidated using IR-UV double resonance spectroscopy in combination with high level ab initio calculations at the CCSD(T) level. Borane-trimethylamine interacts primarily through multiple C–H_ _ _p interactions with the p electron density of the benzene ring in phenylacetylene. 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 2010
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