Abstract
The trans and gauche rotamers of 1,2-diisocyanoethane, 1,2-diisocyanodisilane and isocyano(isocyanomethyl)silane have been studied in the gas phase. A transition state has also been obtained for the interconversion of these rotamers. The methods used are MP2 and DFT/B3LYP and the basis sets used for all atoms are 6-311++G(d,p). The optimised geometries, dipole moments, moment of inertia, energies, energy differences and rotational barriers are reported. Vibrational frequencies of the rotamers are presented with appropriate assignments. The results indicate that the trans rotamer is more stable and the G2MP2 rotational energy differences are 2.97 kJ/mol (1,2-diisocyanoethane), 3.02 kJ/mol (isocyano(isocyanomethyl)silane) and 2.12 kJ/mol (1,2-diisocyanodisilane). The rotational barrier for 1,2-diisocyanoethane is larger than its energy difference but the barrier becomes comparable to the energy difference for isocyano(isocyanomethyl)silane.
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Ramasami, P. (2008). First Principle Gas Phase Study of the Trans and Gauche Rotamers of 1,2-Diisocyanoethane, 1,2-Diisocyanodisilane and Isocyano(isocyanomethyl)silane. In: Bubak, M., van Albada, G.D., Dongarra, J., Sloot, P.M.A. (eds) Computational Science – ICCS 2008. ICCS 2008. Lecture Notes in Computer Science, vol 5102. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-69387-1_38
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DOI: https://doi.org/10.1007/978-3-540-69387-1_38
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