Theoretical and experimental study of molecular structure and vibrational spectra of N-(2-pyridylmethyl)-2-pyrazinecarboxamide

Abstract

N-(2-Pyridylmethyl)-2-pyrazinecarboxamide was prepared and its crystal structure was investigated by X-ray analysis. The compound crystallizes in the triclinic space group \(P{\bar 1}\) with a = 4.262(3), b = 12.117(9), c = 20.840(18) A, α = 91.802(6), β = 89.834(7), γ = 91.845(6)°, V = 1075.2(16) A3, Z = 4, and D = 1.323 Mg/m3. The structure was solved by direct method and refined to R = 0.0699 and wR 2 = 0.1268 by full matrix anisotropic least-squares method. Using the Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis set, the molecular geometry and vibrational frequencies of the title compound has been investigated and compared with experimental ones from experimental studies. The optimized bond lengths obtained by RHF method and bond angles obtained by B3LYP method show better agreement with the experimental values. The vibrations computed of the title compound by the RHF and DFT methods are in good agreement with the observed IR spectra data.