Conformations of phthalan and 1,3-benzodioxole in their S-0 and S-1(π,π*) electronic states: theoretical study
- Authors
- Choo, Jaebum
- Issue Date
- 3-Oct-2001
- Publisher
- ELSEVIER SCIENCE BV
- Keywords
- phthalan; 1,3-benzodioxole; configuration interaction singles; td-B3LYP; natural bond orbital analysis
- Citation
- JOURNAL OF MOLECULAR STRUCTURE, v.597, no.1-3, pp 235 - 240
- Pages
- 6
- Journal Title
- JOURNAL OF MOLECULAR STRUCTURE
- Volume
- 597
- Number
- 1-3
- Start Page
- 235
- End Page
- 240
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/47226
- DOI
- 10.1016/S0022-2860(01)00609-3
- ISSN
- 0022-2860
1872-8014
- Abstract
- Theoretical ab initio calculations using the HF, B3LYP, MP2, CIS and td-B3LYP methods have been performed in order to investigate the structural features of phthalan and 1,3-benzodioxole in their S-0 and S-1(pi,pi*) electronic states. The calculated results predict that S-0 --> S-1 electronic excitation leads to considerable changes of their structural properties due to the decrease of pi electron character in the S-1 state. Extensive comparisons are made with the previously reported far-infrared, Raman and laser-induced fluorescence excitation spectra, and a reasonable agreement has been achieved. Natural bond orbital analysis has also been carried out in order to explain why the five-membered ring of 1,3-benzodioxole should have more puckered configuration in the S-1 state. Our ab initio calculations, performed for the S-0 and S-1 states, not only strongly support the recently reported experimental results but also explain the theoretical basis for the conformational preferences of phthalan and 1,3-benzodioxole. (C) 2001 Elsevier Science B.V. All rights reserved.
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