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  • 09월 04일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 DFT study on the conformational isomerism of Schiff base as N,N’-bis(3,3’-dichlorosalicylidene)-2,2’-ethylenedianiline

등록일
2014년 9월 1일 14시 09분 10초
접수번호
1395
발표코드
EDEC.P-1260 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 15일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
초중등교사ㆍ화학교육
저자 및
공동저자
신동선, 민길식1, 박종근2, 김봉곤2,*
경남과학고등학교 과학교육부, Korea
1경북대학교 사범대학 화학교육과, Korea
2경상대학교 화학교육과, Korea

We had synthesized and characterized the Schiff base as N,N’-bis(3,5-dichlorosalicylidene)-2,2’-ethylenedianiline(L) by X-ray diffraction, FT-IR, and UV-Vis spectra. It was identified that the L can be exist Syn and Anti isomer as conformer in solid state. In this papers, To explore the molecular characteristics of two occurring conformers of N,N’-bis(3,5-dichlorosalicylidene)-2,2’-ethylenedianiline(L), DFT and TD-DFT calculations with density functional (B3LYP, PBE1PBE, and M11L) have been employed in a study of the conformational isomerism of N,N’-bis(3,5-dichlorosalicylidene)-2,2’-ethylenedianiline(L). According to the DFT calculation result, it was found that the conformational isomers of title compound can be exist six representative conformer according to torsion angle of main skeleton. The geometries of conformer Syn01 and Anti02 were in good agreement with X- ray crystal structure analysis. And also, We have identified that the overall reaction profiles of conformational isomerism proceeds through the three step reactions. In the second step, the higher energy barrier is shown that the conformational isomerism of the saddle compound is more proceed to the endo01 than to the exo01 isomer at a relatively low temperature.


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