Crystal structure, spectroscopic investigations and density functional studies of 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate.
作者： Yavuz Köysal , Hasan Tanak
DOI: 10.1016/J.SAA.2012.02.054
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摘要: Abstract The triazol compound 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate (I) has been synthesized and characterized by 1H NMR, 13C IR, X-ray single-crystal determination. molecular geometry, vibrational frequencies gauge including atomic orbital (GIAO) NMR chemical shift values of in the ground state have calculated using density functional method (B3LYP) with 6−31G(d) basis set. results show that optimized geometry can well reproduce crystal structure, theoretical good agreement experimental values. energetic behavior solvent media was examined B3LYP set applying Onsager polarizable continuum model (PCM). predicted non-linear optical properties are greater than ones urea. In addition, DFT calculations electrostatic potentials, frontier orbitals thermodynamic were carried out at B3LYP/6−31G(d) level theory.
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