CONFORMATIONAL INSTABILITY OF THE LOWEST TRIPLET-STATE OF THE BENZENE NUCLEUS .2. P-XYLENE, THE INFLUENCE OF SUBSTITUENTS

被引：9

作者：

BUMA, WJ ^{[1
]}

VANDERWAALS, JH ^{[1
]}

VANHEMERT, MC ^{[1
]}

机构：

[1] LEIDEN STATE UNIV,GORLAEUS LABS,DEPT CHEM,2300 RA LEIDEN,NETHERLANDS

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 06期

关键词：

D O I：

10.1063/1.458761

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A calculation of the potential-energy surface of the lowest triplet state of p-xylene as a function of the S8(p,φ) distortion coordinate of the benzene skeleton has been made to learn more about the influence of substituents on the vibronically induced distortion of benzene in its metastable triplet state.The results show the hexagonal conformation of the benzene nucleus in p-xylene to be unstable with respect to distortions along S 8(p,φ). In contrast with benzene, for which a flat, virtually cylindrical trough was calculated, the lowest triplet state of p-xylene shows a preference for quinoidal conformations. The variation in energy with the position of the methyl groups in the quinoidal structure is insignificant within the accuracy of the calculation. © 1990 American Institute of Physics.

引用

页码：3746 / 3751

页数：6

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