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