REACTION OF BORON ATOMS WITH CARBON-DIOXIDE - MATRIX AND ABINITIO CALCULATED INFRARED-SPECTRA OF OBCO

被引:34
作者
BURKHOLDER, TR
ANDREWS, L
BARTLETT, RJ
机构
[1] UNIV VIRGINIA,DEPT CHEM,CHARLOTTESVILLE,VA 22901
[2] UNIV FLORIDA,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
关键词
D O I
10.1021/j100116a010
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
Pulsed laser evaporated boron atoms codeposited with Ar/CO2 samples give a strong product band at 1863.4 cm-1 that shows boron, carbon, and oxygen isotopic shifts. Ab initio calculations predict two strong infrared bands for the BOCO addition product and one strong band, which scales to the observed band position, for the OBCO insertion product. The calculated and observed frequencies exhibit isotopic shifts appropriate for an ''antisymmetric'' O-B, C-O stretching fundamental in a bent OBCO molecule.
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页码:3500 / 3503
页数:4
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