A SEMIRIGID BENDER ANALYSIS OF RING PUCKERING IN CYCLOPENTENE

被引：24

作者：

CHAMPION, R ^{[1
]}

GODFREY, PD ^{[1
]}

BETTENS, FL ^{[1
]}

机构：

[1] MONASH UNIV,CTR HIGH RESOLUT SPECTROSCOPY & OPTOELECTR TECHNOL,DEPT CHEM,CLAYTON,VIC 3168,AUSTRALIA

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1991年 / 147卷 / 02期

关键词：

D O I：

10.1016/0022-2852(91)90072-I

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The large-amplitude ring puckering vibration of cyclopentene has been investigated using the semirigid bender model. The structure of the molecule throughout the puckering motion was defined by assuming the atoms follow minimum potential energy paths, derived from ab initio molecular orbital predictions. The double-minimum potential function, determined by fitting rotational and vibrational spectra, has a barrier to planarity of 230 cm-1 and a ring puckering angle of 25.4°. This method of combining ab initio predictions with the semirigid bender method is suitable for modeling large-amplitude vibrational motion of nonrigid molecules with substantial energy barriers and has the advantage of more accurately locating the potential minima. © 1991.

引用

页码：488 / 495

页数：8

共 21 条

[1] THE ROTATION VIBRATION SPECTRUM AND DOUBLE-MINIMUM NU-12 POTENTIAL FUNCTION OF PROPADIENONE - A SEMIRIGID BENDER ANALYSIS [J].