Structures and vibrational spectroscopic parameters of selenoxopropanedinitrile and selenoxosilanedicarbonitrile: Theoretical study based on density functional theory method

✍ Scribed by Ponnadurai Ramasami

• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 204 KB
• Volume: 20
• Category: Article
• ISSN: 1042-7163
• DOI: 10.1002/hc.20535

✦ Synopsis

Abstract

The molecular structures and vibrational spectra in harmonic and anharmonic approximations have been studied for selenoxopropanedinitrile and selenoxosilanedicarbonitrile in the gas phase. Density functional theory method with B3LYP functional and cc‐pVTZ basis set has been employed. Optimized structural parameters and spectroscopic constants, namely, anharmonic, rotational and centrifugal distortion, rotation–vibration coupling, and Coriolis coupling parameters, are reported. Infrared vibrational and Raman frequencies are provided with complete assignments to the fundamental bands, overtones, and combination tones of the molecules. This study shows that silicon for carbon substitution affects mainly those properties that are dependent on the CSe bond. The literature for these molecules is not available and therefore the data from this work would be suitable for their characterizations as and when they are synthesized. © 2009 Wiley Periodicals, Inc. Heteroatom Chem 20:208–217, 2009; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20535