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  • 09월 04일 13시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

A Vibrational Transition Moment Angle Study of Several Iso-cytosine Tautomers using ab Initio and DFT Calculations

등록일
2009년 8월 14일 12시 38분 52초
접수번호
0907
발표코드
34P90포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅰ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
이슬기, 최명룡
경상대학교 화학과, Korea
Iso-cytosine, an isomer of cytosine, is one of the unnatural nucleic acid bases such as isoguanine having a pyrimidine backbone. Due to the similarity of guanine, it is of interest to investigate the structural information of iso-cytosine, the three lowest energy amino tautomers were chosen for the vibrational transition moment angle (VTMA) studies. We have conducted ab initio and DFT calculations to obtain the angles between permanent and transition dipole moments of several iso-cytosine tautomers. The VTMAs of each tautomer are investigated as function of several dihedral angles associated with the amino (NH2) group. By brute forcing the dihedral angles of the amino group while fully relaxing the other atoms in the molecule, the structural information of the tautomers is well denoted in the corresponding VTMAs. In the near future, we intend to study the nonplanarity of iso-cytosine by comparing the experimental VTMAs obtained from 0.37K superfluid helium nanodroplets and those from this study.

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