Open metallocene. IX. Ab initio study of conformations of pentadienyl anion and its methyl substituted derivatives

Acta Chimica Sinica ›› 1990, Vol. 48 ›› Issue (9): 835-840. Previous Articles Next Articles

Original Articles

开环夹心化合物 IX. STO-3G从头计算法研究戊二烯负离子及其甲基取代衍生物的构象

张韫宏;刘举正;于恒泰;王志忠;唐敖庆

吉林大学理论化学研究所

发布日期:1990-09-15

Open metallocene. IX. Ab initio study of conformations of pentadienyl anion and its methyl substituted derivatives

ZHANG YUNHONG;LIU JUZHENG;YU HENGTAI;WANG ZHIZHONG;TANG AOQING

Published:1990-09-15

Abstract

ab initio Calculation with STO-3G basis sets and DFP geometry optimization method were used to study conformation stability of pentadienyl anion and its Me substituted derivatives For pentadienyl anion, the stability sequence is W>S>U. But for the Me substituted derivatives of pentadienyl anion, the stability sequence is determine by the positions of the Me group.

Key words: GRADIENTS, ISOMER, AB INITIO CALCULATION, PENTADIENE, PENTADIENE P, CONFORMATION, SANDWICH COMPOUNDS, RING OPEN COMPOUNDS

CLC Number:

O641

Cite this article

ZHANG YUNHONG;LIU JUZHENG;YU HENGTAI;WANG ZHIZHONG;TANG AOQING. Open metallocene. IX. Ab initio study of conformations of pentadienyl anion and its methyl substituted derivatives[J]. Acta Chimica Sinica, 1990, 48(9): 835-840.

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开环夹心化合物 IX. STO-3G从头计算法研究戊二烯负离子及其甲基取代衍生物的构象

Open metallocene. IX. Ab initio study of conformations of pentadienyl anion and its methyl substituted derivatives

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