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  • 09월 06일 15시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 1,3,5-triazine-2,4,6-triyl tris(dibenzylcarbamodithioate) and 6-(dibenzylamino)-1,3,5-triazine-2,4-diyl bis(dibenzylcarbamodithioate) Rotational barrier of Amide bond by Computational method

등록일
2013년 8월 22일 16시 15분 50초
접수번호
0127
발표코드
PHYS.P-269 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
정태섭, 이경구1, 김영준2, 곽경원*
중앙대학교 화학과, Korea
1군산대학교 화학과, Korea
2충남대학교 화학과, Korea

An amide bond (peptide bond) is a covalent chemical bond formed between two molecules when the carboxyl group of one molecule reacts with the amino group of the other molecule. We calculated the free energy (ΔGc‡) for rotation of C-N bond on dithiocarbamate at the molecular level using Density Functional Theory (DFT) method for some novel cyanuric chloride based compounds. Our results clearly show that calculated rotational barrier of our dithiocarbamates are approximately equal to experimental values by NMR. In our results, although there are almost never difference between two molecules, the C-N rotational barrier of 6-(dibenzylamino)-1,3,5-triazine-2,4-diyl bis(dibenzylcarbamodithioate) (compound 1) is slightly lower than 1,3,5-triazine-2,4,6-triyl tris(dibenzylcarbamodithioate) (compound 2). This can be explained electron donating effect of lone pair of an amine that is directly bonded 1,3,5 triazine ring in compound 1. The amine group of compound 1 can donate a lone pair for trianze ring, and then electron density of triazine ring is increased as compared with compound 2. This 'extra' electron density cascades down the dithiocarbamate group, finally affects electron density of thioketone group (C=S) in dithiocarbamate.


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