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Infrared Diode–Laser Spectroscopy of Phosphoryl Bromide (BrPO)

✍ Scribed by I.S. Bell; P.A. Hamilton; P.B. Davies

Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
76 KB
Volume
195
Category
Article
ISSN
0022-2852

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✦ Synopsis

Many lines of the 1 PAO stretching fundamental of the transient molecule BrPO have been detected between 1251 and 1266 cm Ϫ1 . The band resembles a parallel band of a near-prolate asymmetric top. Although it was not possible to obtain the A rotational constant exactly, both B and C were precisely determined subject to an assumed value of A ϭ 1.021 cm Ϫ1 . The rotational constants so determined are in satisfactory agreement with ab initio values calculated from a density functional structure R P-O ϭ 1.4719 Å, R P-Br ϭ 2.2324 Å, and Є(Br-P-O) ϭ 110.48°. The experimental 81 BrPO and 79 BrPO band origins are 1257.8178 and 1257.8439 cm Ϫ1 , respectively. The derived rotational constants are sufficiently accurate for reliable microwave predictions.

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