서지주요정보
Ab initio study of structures of fluorocyclobutenes and MXY(M=Ca,Sr,Ba;X,Y=H,F,Cl,Br,I) molecules = 플루오로시클로부텐과 MXY (M=Ca,Sr,Ba ; X,Y =H,F,Cl,Br,I)분자 구조의 순이론적 연구
서명 / 저자 Ab initio study of structures of fluorocyclobutenes and MXY(M=Ca,Sr,Ba;X,Y=H,F,Cl,Br,I) molecules = 플루오로시클로부텐과 MXY (M=Ca,Sr,Ba ; X,Y =H,F,Cl,Br,I)분자 구조의 순이론적 연구 / Young-Kyu Han.
발행사항 [대전 : 한국과학기술원, 1996].
Online Access 원문보기 원문인쇄

소장정보

등록번호

8006773

소장위치/청구기호

학술문화관(문화관) 보존서고

MCH 96028

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리뷰정보

초록정보

Unusually large discrepancy exists between the reported value of the experimental geometries of hexafluorocyclobutene determined from microwave spectroscopy (MW) and those from electron diffraction (ED). In an effort to explain the origin of the difference, the geometries of cyclobutene, 1,2-difluorocyclobutene, 3,3,4,4 -tetrafluorocyclobutene, hexafluorocyclobutene and 1,2-dichloro-3,3,4,4 -tetrafluorocyclobutene are optimized by ab initio calculations at the HF, MP2 and CISD levels of theory, and further refined for the higher correlation effects through the use of model calculations of ethane,ethene, fluoroethane and fluoroethene. Comparison of the calculated results with available MW and ED parameters imply that MW geometrical parameters are probably more accurate for hexafluorocyclobutene than ED ones. The difficultly associated with vibrational corrections for hexafluorocyclobutene appears to be responsible for the unusual pattern of the difference between ED and MW structures. For hetero-substituted molecules MXY (M = Ca, Sr, Ba ; X, Y = H, F, Cl, Br, I), the equilibrium geometries of the ground states have been optimized at the HF, MP2, and CISD levels of the theory using effective core potentials and extended valence basis sets. The bondings, bending potentials and structures characteristic of hetero-substituted MXY molecules are presented in this paper. Core polarization (influence of the subvalence) and s-d hybridization (influence of the valence shell), to varying extents, control the bending in $MX_2$ and MXY systems. The bending potentials of MXY compounds, however, are relatively flatter than those expected from $MX_2$ and $MY_2$, leading to all linear forms of CaXY and linear SrFBr, SrFI, SrFAt, SrClBr, SrClI, and SrClAt of SrXY.BaXY are all in the bent forms but their bending potentials are very flat. Natural Atomic Orbital and Natural Population Analysis are suitable tools for explanation to this phenomena.

서지기타정보

서지기타정보
청구기호 {MCH 96028
형태사항 iii, 63 p. : 삽화 ; 26 cm
언어 영어
일반주기 저자명의 한글표기 : 한영규
지도교수의 영문표기 : Yoon-Sup Lee
지도교수의 한글표기 : 이윤섭
학위논문 학위논문(석사) - 한국과학기술원 : 화학과,
서지주기 Includes references
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