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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
- 1.0332929 - ÚOCHB 2010 RIV GB eng J - Journal Article
Maity, S. - Sedlák, Robert - Hobza, Pavel - Patwari, G. N.
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.
Physical Chemistry Chemical Physics. Roč. 11, č. 42 (2009), s. 9738-9743. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : IR-UV spectroscopy * ab initio calculations * phenylacetylene * borane-trimethylamine
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.116, year: 2009
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.
Permanent Link: http://hdl.handle.net/11104/0178042
Number of the records: 1