A pi-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation
SCIE
SCOPUS
- Title
- A pi-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation
- Authors
- Guin, M; Patwari, GN; Karthikeyan, S; Kim, KS
- Date Issued
- 2009-01
- Publisher
- ROYAL SOC CHEMISTRY
- Abstract
- The IR-UV double resonance spectroscopy of a complex between phenylacetylene and 1,3,5-triazine reveals that the acetylene C-H group of phenylacetylene is minimally perturbed due to its interaction with 1,3,5-triazine. Further, the IR spectrum clearly indicates that 1,3,5-triazine primarily interacts with pi-electron density of the benzene ring in phenylacetylene. Geometries obtained at the DFT/MO6-2X and MP2/aug-cc-pVDZ levels, combined with highly accurate energy calculations at the complete basis set (CBS) limit of CCSD(T), establish formation of the displaced pi-stacked heterodimer between phenylacetylene and 1,3,5-triazine.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/11890
- DOI
- 10.1039/B911640K
- ISSN
- 1463-9076
- Article Type
- Article
- Citation
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 11, no. 47, page. 11207 - 11212, 2009-01
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