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

Compuational study of the weak interactions between toluene(or xylene) and functional monomers used in molecular imprinting

등록일
2009년 8월 14일 13시 52분 20초
접수번호
0994
발표코드
34P92포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅱ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
장성우, 임상규1, 박찬량
국민대학교 화학과, Korea
1국민대학교 생명나노화학과, Korea

We studied the weak interactions between template molecules(toluene or xylene) and functional monomers(acrylic acid, methylacrylate, methacrylic acid, allylamine and etc) in order to improve the efficiency of molecularly imprinting technique using density functional theory and ab initio methods. The possible complex conformations of toluene and xylene with functional monomers were calculated by Density Functional Theory(B3LYP, BHandH and BHandHLYP) method using 6-311++G(d,p) basis set and ab initio(HF and MP2) method using 6-31G(d,p) and cc-pVDZ basis sets. The binding energy(ΔEbind) of the complex between template and functional monomers were calculated applying the basis set superposition error(BSSE) and the zero-point vibrational energies(ΔZPVE) corrections. The binding affinity and the geometry of the conformations between template molecule and functional monomers revealed the mechanism of molecular recognition process in molecular imprinting technique.


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