期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 11, 期 42, 页码 9738-9743出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b911926d
关键词
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资金
- Department of Science and Technology [SR/S1/PC/23/2008]
- Council of Scientific and Industrial Research [01(2268)/08/EMR-II]
- Board of Research in Nuclear Sciences [2004/37/5/BRNS/398]
- UGC
- Ministry of Education of the Cze [Z4 055 905, LC512, MSM6198959216]
- Praemium Academiae, Academy of Sciences of the Czech Republic
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 center dot center dot center dot pi interactions with the p electron density of the benzene ring in phenylacetylene. CCSD(T) level calculations provide reliable estimates for the interaction energy and free energy, which are in accord with the experimental observations. The DFT-SAPT calculations point out that the dispersion interaction plays a major role in the formation of the experimentally observed complex, along with a sizable contribution from electrostatics.
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