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Conformational structures of 3-cyanoindole-(H2O)(n) (n=0-2): Franck-Condon simulations
Conformational structures of 3-cyanoindole-(H2O)n (n = 0-2): Franck-Condon simulations
- Ahn, Ahreum;
- Min, Ahreum;
- Moon, Cheol Joo;
- Lee, Ji Hoon;
- Choi, Myong Yong
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12초록
Franck-Condon (FC) simulations were applied to 3-cyanoindole (3CI) and its water clusters, 3CI-(H2O)(n) (n = 1 and 2), for the first time to determine their molecular structures using mass-selected resonant two-photon ionization (R2PI) and UV-UV hole-burning (UVHB) spectroscopy. R2PI and UVHB spectra were compared with the results of Franck-Condon (FC) simulations that can determine the change in a molecular geometry of 3CI-(H2O)(n) (n = 0-2) on electronic excitation. It was found that the most stable structure for each 3CI-(H2O)n (n = 0-2) was identified and their excited state geometries were little influenced upon excitation. (C) 2014 Elsevier B.V. All rights reserved.
키워드
STATE AB-INITIO; WATER DIMER; NONCOVALENT INTERACTIONS; ELECTRONIC-SPECTRA; PHENOL; FUNCTIONALS; CLUSTERS; S-1
- 제목
- Conformational structures of 3-cyanoindole-(H2O)(n) (n=0-2): Franck-Condon simulations
- 제목 (타언어)
- Conformational structures of 3-cyanoindole-(H2O)n (n = 0-2): Franck-Condon simulations
- 저자
- Ahn, Ahreum; Min, Ahreum; Moon, Cheol Joo; Lee, Ji Hoon; Choi, Myong Yong
- 발행일
- 2014-11
- 유형
- Article
- 권
- 616
- 페이지
- 55 ~ 60