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초록
We have searched low-lying conformers of calix[4]arene and found one global minimum having a cone shape, together with three conformers such as partial cone-shape conformers. We then elucidated the thermodynamics for the conformational changes by performing density-functional theory (DFT) calculations. The time-dependent DFT calculation enabled us to assign the absorption spectrum and to reveal a variation of the excitation energies with geometry.
키워드
Calix[4]arene; Intramolecular hydrogen bonding; Absorption spectroscopy; DFT; TD DFT; Conformational change; Thermodynamics; Vertical excitation energy; CORRELATED MOLECULAR CALCULATIONS; DENSITY-FUNCTIONAL THEORY; CONSISTENT BASIS-SETS; GAUSSIAN-BASIS SETS; INTRAMOLECULAR EXCIMER; FLUORESCENT; CALIXARENES; APPROXIMATION; CONFORMERS; EXCHANGE
- 제목
- Spectroscopic and DFT Studies of Calix[4]arene: Time-dependent DFT Calculations for Elucidating the Variation in the Excitation Energies with Geometry
- 저자
- Boo, Bong Hyun; Kwak, Hae Ran; Hong, Seung Ki; Park, Chan-Jo; No, Kwanghyun
- 발행일
- 2010-08
- 유형
- Article
- 권
- 57
- 호
- 2(1)
- 페이지
- 339 ~ 343