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Ab initio and DFT study to understand the physics behind the conformational barriers of isobutyl cyanide molecule

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Abstract

Origin of the conformational barrier of isobutyl cyanide (IBCN) molecule has been investigated. Ab initio and density functional theory calculations predict the existence of two minima on the potential energy surface corresponding to trans-gauche (TG) and gauche-gauche (GG) rotameric forms and one enantiomeric gauche-trans (GT) form of the IBCN molecule. The barrier heights between TG and GG, TG and GT are estimated as 5.7 and 3.78 kcal/mol respectively. Origin of conformational barrier of molecule has been studied by partial relaxations and with the aid of nuclear virial and natural bond orbital analysis technique. The relaxations of C1–C2 bond and C1–C2–C3 and C1–C2–C4 bond angles are estimated to play a pivotal role for conformational barrier of the molecule.

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Acknowledgments

J.C. would like to thank the University Grant Commission, Government of India, for financial support through a research project [Project No. F. PSW-046/08-09 (ERO)] J.C. also likes to thank Department of Atomic Energy-Board of Research in Nuclear Sciences for financial support through the Research (Project No. 2012/37P/27/BRNS/).

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Authors and Affiliations

  1. Department of Physics, Sammilani Mahavidyalaya, Baghajatin, Kolkata, 700 075, India

    B. Dutta & J. Chowdhury

  2. Department of Physics, Raja Rammohun Roy Mahavidyalaya, Nangulpara, Hooghly, 712 406, India

    R. De

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  1. B. Dutta
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  2. R. De
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  3. J. Chowdhury
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Correspondence to J. Chowdhury.

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Dutta, B., De, R. & Chowdhury, J. Ab initio and DFT study to understand the physics behind the conformational barriers of isobutyl cyanide molecule. Indian J Phys 87, 855–863 (2013). https://doi.org/10.1007/s12648-013-0299-z

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