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  • 02월 22일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

Comparative study of calix[4]arene derivatives: Implications for ligand design

등록일
2008년 2월 14일 17시 17분 15초
접수번호
1418
발표코드
32P249포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅴ>
발표형식
포스터
발표분야
유기화학
저자 및
공동저자
홍주연, 함시현
숙명여자대학교 화학과,
In particular, Calix[4]arene series have received much attention as a result of their role as biological and synthetic receptor models. Homooxacalixarene, incorporating –OCH2- groups into the calixarene macrocycle, are useful platform for the design of molecular containers with different cavity size and conformational flexibility. Thiacalixarene with sulfur atoms replacing CH2 bridges in the macrocycle of the parent calix[4]arene makes it very interesting with many specific features that are not presented in the chemistry of analogous calix[4]arene. The first comparative theoretical study of three parent calix[4]arene analogues (calix[4]arene, thiacalix[4]arene, and homooxacalix[4]arene) has been performed using molecular dynamic simulations and density functional theory (MPWB1K/6-311G**//B3LYP/6-311G**) methods. The theoretical observations herein including optimized geometry, polarity, and the atomic charge data provide that homooxacalix[4]arene would offer more efficient platform for metal ion recognition compared to thiacalix[4]arene or calix[4]arene.

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