VIBRATIONAL ANALYSIS OF THE VAN-DER-WAALS COMPLEX BETWEEN CYCLOPROPANE AND BORON-TRIFLUORIDE IN LIQUEFIED INERT-GASES

Citation
Gp. Everaert et al., VIBRATIONAL ANALYSIS OF THE VAN-DER-WAALS COMPLEX BETWEEN CYCLOPROPANE AND BORON-TRIFLUORIDE IN LIQUEFIED INERT-GASES, Chemistry, 4(2), 1998, pp. 321-327
Citations number
59
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry
Journal title
ISSN journal
0947-6539
Volume
4
Issue
2
Year of publication
1998
Pages
321 - 327
Database
ISI
SICI code
0947-6539(1998)4:2<321:VAOTVC>2.0.ZU;2-J
Abstract
The mid-infrared (4000-400 cm(-1)) spectra of mixtures of cyclopropane and boron trifluoride, dissolved in liquid argon (93-125 K) or in liq uid nitrogen (80-118 K), are discussed. In all the spectra, the format ion of a 1:1 van der Waals complex, c-C3H6 . BF3, was observed. From s pectra recorded between 95 and 125 K, the complexation enthalpy in liq uid argon was determined to be -7.8(6) kJ mol(-1). Using an SCRF/SCIPC M scheme to correct for the solvent influences and applying statistica l thermodynamics to account for the zero-point vibrational and thermal influences, we calculated the gas-phase complexation energy Delta E-c (exp) from the liquid-phase Delta H-0 to be -12.0(6) kJ mol(-1). The a nalysis was completed by carrying out ab initio calculations at the MP 2/6-31+G(d) level.