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  • 02월 19일 10시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제121회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Importance of van der Waals descriptions on accurate isomerization energy calculations of thiourea compounds: LCgau-DFT+LRD method

2018년 2월 13일 09시 36분 56초
PHYS.P-237 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 20일 (금요일) 11:00~12:30
Physical Chemistry
저자 및
Dae-Hwan Ahn, Jong-Won Song*
Chemistry Education, Daegu University, Korea

In the recent research, we found that whereas conventional DFT functionals have given poor calculations on alkane isodesmic reaction energy and isomerization reaction energy of organic molecules including C, N, and O atoms,1,2 our developed LC- and LCgau-DFT+LRD3 functionals which can calculate well inter- and intra-molecular weak interactions successfully can give accurate isomerization energies on these reactions. In this presentation, we show that B3LYP-D3 and wB97XD known for well describing weak interaction calculations failed in reproducing the isomerization reaction energies of the molecules with S atom, such as methylthiourea, iso-propylthiourea,. dimethylthiourea, but LCgau-BOP+LRD can successfully reproduce the isomerization reaction energies close to high accuracy wave function method, CCSD(T). Consequently, LCgau-BOP+LRD method is considered to be useful for large molecular system computations where inter- and intra-molecular weak interaction is important. 1) J.-W. Song, T. Tsuneda, T. Sato, and K. Hirao, Org. Lett. 12, 1440 (2010). 2) J.-W. Song, T. Tsuneda, T. Sato, and K. Hirao, Theor. Chem. Acc. 130, 851 (2011). 3) R. Kar, J.-W. Song, T. Sato, and K. Hirao, J. Comput. Chem. 34, 2353 (2013).