abs

학술발표회초록보기

초록문의 abstract@kcsnet.or.kr

결제문의 member@kcsnet.or.kr

현재 가능한 작업은 아래와 같습니다.
  • 03월 04일 13시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

Conformational features and ammonium ion binding properties of calix[4]biscrown : A theoretical study

등록일
2005년 2월 17일 16시 07분 55초
접수번호
1006
발표코드
24P197포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅱ>
발표형식
포스터
발표분야
유기화학
저자 및
공동저자
함시현
숙명여자대학교 화학과,
Calixcrowns, macrocyclic compounds that combine calixarene and crown ether units, are receiving considerable attention due to their highly selective metal ion recognition. Special interest in 1,3-alternate tetrahomodioxacalix[4]biscrown-4 (1) is based on its high ammonium ion selectivity. The first theoretical study on the conformations and thermodynamic stabilities of 1 has been investigated by using molecular dynamics simulations and density functional theory calculations. The stability sequence is predicted to be C-1,2-alternate > 1,3-alternate > cone. The complexation with ammonium ion guest with 1 was theoretically explored in terms of conformational preference, binding sites, and complexation energies. The ammonium ion complex of 1,3-alternate conformation of 1 was computed to be most stable and to exhibit highest binding energy. Understanding the binding sites as well as the energetics of the biding forces is described in terms of the electrostatic interactions and hydrogen bonding.

상단으로