Millimeter-wave spectrum and ab initio DFT calculation of the C-gauche conformer of allyl isocyanate |
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Authors: | A.I. Jaman P.R. Bangal |
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Affiliation: | a Saha Institute of Nuclear Physics, Sector-1, Block-AF, Bidhannagar, Kolkata 700 064, India b Inorganic and Physical Chemistry Division, Indian Institute of Chemical Technology, Uppal Road, Tarnaka, Hyderabad 500 007, India |
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Abstract: | The analysis of the ground state rotational spectrum of the C-gauche conformer of allyl isocyanate has been extended up to the frequency range of 100.0 GHz. A detailed centrifugal distortion analysis has been carried out using previously reported and newly measured transition frequencies. More accurate values of the rotational and centrifugal distortion constants are presented. Quantum chemical calculations at DFT levels of theory using large basis sets b3lyp/6-311G(d, p), have also been made to compute rotational constants, dipole moments and potential energies for different conformers of this molecule. Finally, different bond lengths and centrifugal distortion constants for the C-gauche conformer have been computed. |
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Keywords: | Millimeter-wave spectroscopy Allyl Isocyanate DFT calculations |
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