Structures and thermochemistry of BHlFm(OH)(n) and several XYBO compounds at the G-2 level of theory

Authors
Duan, X Linder, DP Page, M Soto, MR
Citation
X. Duan et al., Structures and thermochemistry of BHlFm(OH)(n) and several XYBO compounds at the G-2 level of theory, THEOCHEM, 465(2-3), 1999, pp. 231-242
Citations number
41
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
01661280 → ACNP
Volume
465
Issue
2-3
Year of publication
1999
Pages
231 - 242
Database
ISI
SICI code
0166-1280(19990608)465:2-3<231:SATOBA>2.0.ZU;2-K
Abstract
The heats of formation of BHlFm(OH)(n), with I,m,n = 0-3 and selected XYBO compounds with X,Y = H, OH, or F have been computed at the GAUSSIAN-2 level Of theory. An rms deviation of 1.5 kcal/mol is found between the computed heats of formation and experiment for the following five BXYZ compounds wit h well known thermochemistry: BH3, BF3, B(OH)(3), BHF2, and BF2(OH). Heats of formation are presented for 33 other species for which experimental ther mochemistry is unavailable or unreliable. (C) 1999 Published by Elsevier Sc ience B.V. All rights reserved.