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Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (1): 29-35. Previous Articles Next Articles
Original Articles
刘韩星;李伯符;杨忠志;孙家钟
发布日期:
LIU HANXING;LI BAIFU;YANG ZHONGZHI;SUN JIAZHONG
Published:
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With the assistance of the improved MS-Xa method, the Through-Space and Through-Bond interactions of the molecule orbitals in [2.2]paracyclophane, 1, 1, 2, 2, 9, 9, 10, 10-Octafluoro[2.2]paracyclophane, and 1, 5-cyclooctadiyne are carried out. The influence of the board benzene rings on the interactions are analyzed. The ionizatation potentials of molecule orbitals are calculated, and the results are good agreement with the experiment.
Key words: MOLECULAR ORBITAL THEORY, TRANSITION STATE THEORY, MULTIPLE SCATTERING, FLUORINE COMPOUNDS, SELF-CONSISTENT-FIELD SCATTERED X\A\ METHOD
CLC Number:
O641
LIU HANXING;LI BAIFU;YANG ZHONGZHI;SUN JIAZHONG. The study on the ultraviolet photoelectron spectra for cyclophanes by the improved MS-Xα method[J]. Acta Chimica Sinica, 1994, 52(1): 29-35.
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