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M₂Cl₄（PH₃）₄（M=Cr、Mo、W）分子的DFT计算

DFT Calculation for M₂Cl₄（PH₃）₄（M=Cr、Mo、W）

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【Author】 YUAN Shuai, ZHANG Wen - ying, XIE Yong - fang, LIANG Yi-long, SHU Kun-xian( Department of Bio- Information, Chongqing University of Posts and Telecommunication,Chongqing 400065,China; Department of Chemistry, Yunnan University , Kunming 650091,China)

【机构】重庆邮电学院生物信息学院；云南大学化学系；重庆邮电学院生物信息学院重庆 400065；云南昆明 650091；重庆 400065；重庆 400065；

【摘要】采用密度泛函理论（DFT）研究M₂Cl₄（PH₃）₄（M=Cr、Mo、W）分子,在D_2d对称约束下进行结构优化和能量解析,三种化合物的M—M键长分别是C—Cr1.737A,Mo—Mo2.157A,W—W2.286A.能量解析表明:E_Cr—Cr<E_Mo—Mo<E_W—W,它们的稳定性不仅和配体的空间效应有关,而且和金属原子d轨道的δ重叠密切相关。更多还原

【Abstract】 We have researched M2Cl4(PH3)4(M=Cr、Mo、W) molecule by DFT. The optimization and energy decomposition are carried under D2d symmetry restriction . We find that the metal-metal bond distance of Cr -Cr is 1.737A,Mo-Mo is 2.157A and W-W is 2.286A.The energy decomposition shows that E(Cr-Cr)<< E (Mo-Mo)< E(W-W) , the stability of these compounds is related to the ligand steric effect and the overlap of the d orbit of metal atomic.更多还原