Molecular, spectral and electronic analysis of three isomeric benzotriazolylpropanamides using theoretical approaches

The small amounts of isomeric benzotriazolylpropanamides (2-methyl-3-(1H-benzotriazol-1-yl)propanamide, 2-methyl-3-(2H-benzotriazol-2-yl)propanamide and N,N-dimethyl-3-(1H-benzotriazol-1-yl)propanamide) compounds [1] molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C -NMR chemical shift values and electronic properties in the ground state were investigated using the density functional theory methods (HF, B3LYP) with 6-311++G(d,p) basis set [2]. The electric dipole moment (μ), polarizability (α) and the first hyperpolarizability (β) values of the compound were calculated theoretically. The first hyperpolarizability of the molecule shows that the compound can be a good candidate of nonlinear optical material. In addition, molecular electrostatic potential (MEP) and frontier molecular orbital energies were also performed at HF,B3LYP/6-311++G(d,p) level of theory. The theoretical results show good agreement with experimental values.