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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 A comparative study on the structural and energetic properties of c-C4F8 and 2-C4F8: DFT functional and basis set dependence

2012년 2월 16일 17시 06분 22초
PHYS.P-483 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 25일 (수요일) 18:00~21:00
저자 및
최희철, 박영춘, 백경구1, 이윤섭
KAIST 화학과, Korea
1강릉원주대학교 화학과, Korea
Via a series of calculations with various DFT functionals and basis sets, the structural, electronic, and energetic properties of c-C4F8 and 2-C4F8 were studied. Especially, we investigated the dependencies of the ring-puckering angle(δ) and inversion barrier(ΔERP) of c-C4F8 for DFT functionals and basis sets and evaluated the accuracy of DFTs for electron affinities(EAs) of c-C4F8 and trans-2-C4F8. The δ and ΔERP of the c-C4F8 energy minimum can be accurately reproduced by using the long range- and/or dispersion-corrected DFT functionals with Dunning’s basis sets. The EAs for c-C4F8 and trans-2-C4F8 require at least one f polarization function to be added to split valence shell type basis functions whereas g or higher functions do not noticeably increase the accuracy. In addition, the mechanisms in c-C4F8 and 2-C4F8- isomerizations were elucidated from the ωB97X-D/aug-cc-pVTZ results. In the 2-C4F8 isomerization, its transition state shows the symmetric feature of charge transfer from the C=C bond to the -CF3 at both ends. The counterpart in the 2-C4F8- isomerization has the asymmetric feature of charge transfer from one side of the C=C bond to another side, resulting in a strengthening of planarity of the C atom on the former and an increase of s-character of C on the latter.