A comparative theoretical study of three isomeric benzotriazolylpropanamides

Abstract

Structural, vibrational and molecular electrostatic potential of the isomeric benzotriazolylpropanamides (2-methyl-3-(1Hbenzotriazol- 1-yl)propanamide, 2-methyl-3-(2H-benzotriazol-2-yl)propanamide and N,N-dimethyl-3-(1H-benzotriazol-1- yl)propanamide) molecules in the ground state have been investigated using different theoretical methods with same basis set. The spectral results obtained from the quantum chemical calculations are in a good agreement with the experimental results. Thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures are also calculated and discussed by using same methods. Besides, electronic and nonlinear optical properties were investigated in detail. Nonlinear optical property calculations of the molecules indicate that the materials can be used as nonlinear optic materials.