Publication
Title
Vibrational spectra and relative stability of the Van der Waals complexes of boron trifluoride with **cis**-2-butene, **trans**-2-butene and 2-methyl propene
Author
Abstract
The mid-infrared spectra (4000-400 cm(-1)) of mixtures of BF3 with cis-2-butene, trans-2-butene and 2-methylpropene, dissolved in liquefied argon (88-127 K), have been investigated. In all spectra, evidence was found for the formation of a 1:1 van der Waals complex, while at higher concentrations of BF3 weak bands indicating the presence of a 1:2 complex were also observed. Using spectra recorded at different temperatures, the complexation enthalpies Delta H degrees for cis-2-butene.BF3, trans-2- butene.BF3 and 2-methylpropene.BF3 were determined to be - 12.5(2), - 12.4(2) and 12.7(2) kJ mol(-1), respectively. For all 1:1 complexes studied, the equilibrium geometry and the vibrational frequencies were obtained from density functional calculations at the B3LYP/6-311++G(d,p) level. Using statistical thermodynamics to account for the zero-point vibrational and thermal contributions, the complexation enthalpies of the 1:1 complexes were transformed into complexation energies Delta E. The resulting values, -14.5(4), -14.9(5) and -14.8(5) kJ mol(-1), respectively, are compared with the values predicted at the B3LYP/6-311 + + G(d,p) and the BSSE corrected MP2/6-311 + + G(3df,2pd)//B3LYP/6-311 + + G(d,p) levels. (C) 2000 Elsevier Science B.V. All rights reserved.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2000
ISSN
0022-2860
Volume/pages
550(2000), p. 389-398
ISI
000089379100030
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 08.10.2008
Last edited 14.11.2017
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