FTIR studies of the CH3CN–BF3 complex in solid Ar, N2, and Xe: Matrix effects on vibrational spectra

✍ Scribed by Ryuichi Hattori; Eiichi Suzuki; Kenji Shimizu

• Publisher: Elsevier Science
• Year: 2005
• Tongue: English
• Weight: 230 KB
• Volume: 750
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2005.04.016

✦ Synopsis

FTIR spectra of the four isotopically substituted 1:1 complexes of acetonitrile and boron trifluoride were recorded in Ar, N 2 and Xe matrices. In Ar, previously unreported three vibrational modes of the complex were clearly observed. Several significant vibrational bands were also observed in N 2 and Xe. The observed frequency shifts on complexation, Dn, were qualitatively in good agreement with the computational results, which were calculated at the B3LYP/6-311CCG(d,p) level using the optimized geometry of the C 3v eclipsed conformation. The observed magnitudes of Dn for most of the complex bands were larger than the calculated values. The BF 3 symmetric deformation mode is an exception. The observed frequency shits for this mode were smaller than the calculated values, especially in N 2 . This suggests that even an inert matrix can significantly affect the vibrational spectrum of the complex.