The molecular geometry and vibrational frequencies of 5-phenyl-2-(4-pyridyl)pyrimidine in the ground state have been calculated by the density functional theory with B3LYP/6-311G(d) as the basis set. The observed frequencies of 5-phenyl-2-(4-pyridyl)pyrimidine and those calculated are nearly the same. The form of the modes for all fundamentals is based on potential energy distribution calculations.
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Published in Zhurnal Prikladnoi Spektroskopii, Vol. 76, No. 5, pp. 659–665, September–October, 2009.
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Dwivedi, A., Siddiqui, S.A., Prasad, O. et al. Quantum-chemical calculation on 5-phenyl-2-(4-pyridyl)pyrimidine. J Appl Spectrosc 76, 623–629 (2009). https://doi.org/10.1007/s10812-009-9261-4
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DOI: https://doi.org/10.1007/s10812-009-9261-4