Structure, Vibrational Characterization and DFT Calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-Pyridinedicarboxylate

Abstract

The title compound 2-{[3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol (C(21)H(21)N(3)S(1)O(1)) crystallizes in the P-1 triclinic space group with a = 5.8880(4) angstrom, b = 9.5618(5) angstrom, c = 17.0484(10) angstrom, alpha = 80.214(5)degrees, beta = 80.532(5)degrees, gamma = 80.116(5)degrees. In addition to molecular geometry and packing from X-ray experiment, we have also calculated the molecular geometry and vibrational frequencies of the title compound in the ground state using density functional theory DFT (B3LYP) with the 6-31G(d,p) basis set. Apart from this, the structure of the title compound is characterized by (1)H NMR, (13)C NMR, IR and UV-vis. Spectra, and the experimental emission energies are compared with the HOMO-LUMO energy gaps calculated by the DFT method.