FAR-INFRARED SPECTRA AND RING-PUCKERING POTENTIAL-ENERGY FUNCTION OF BICYCLO[3.1.0]HEXAN-3-ONE

被引：5

作者：

CHOO, JB ^{[1
]}

CHIANG, WY ^{[1
]}

LEE, SN ^{[1
]}

LAANE, J ^{[1
]}

机构：

[1] TEXAS A&M UNIV, DEPT CHEM, COLLEGE STN, TX 77843 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 30期

关键词：

D O I：

10.1021/j100030a002

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：

The far-infrared spectrum of the ring-puckering vibration of bicyclo[3.1.0]hexan-3-one has been recorded and analyzed. Ten closely spaced bands with a band origin at 86.4 cm(-1) were observed. Kinetic energy expansions were calculated for this molecule and also for bicyclo[3.1.0]hexane, 6-oxabicyclo[3.1.0]hexane, 3-oxabicyclo[3.1.0]hexane, and 3,6-dioxabicyclo[3.1.0]hexane, and these expansions along with published data were utilized to calculate the asymmetric one-dimensional ring-puckering potential energy functions for each. For bicyclo[3.1.0]hexan-3-one the function is V (cm(-1)) (2.99 x 10(5))x(4) + (0.39 x 10(5))x(2) + (1.58 x 10(5))x(3), where x is the puckering coordinate in Angstrom. The experimental results were compared to molecular mechanics calculations in each case.

引用

页码：11636 / 11639

页数：4

共 19 条

[1] MICROWAVE-SPECTRUM, MOLECULAR-GEOMETRY, RING BENDING POTENTIAL FUNCTION, AND ELECTRIC-DIPOLE MOMENT OF 3-BICYCLO[3 1 0]HEXANONE [J].