Investigation of Structural, Electronic and Spectroscopic Properties of Novel 5-(Diethylamino)-2-[((2- mercapto-1H-benzo[d]imidazol-5-yl)imino)methyl]phenol

In this article, the structural parameters(dihedral angles, bond lengths and bond angles), HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) energies, vibrational frequencies, thermodynamic and electronic properties (thermal capacity, rotation constants, entropy, total energy, electronegativity, electron affinity, chemical softness and hardness), Mulliken atomic charges and 13C- 1 H NMR chemical shift values of novel 5-(diethylamino)-2-[((2-mercapto-1H-benzo[d]imidazol-5- yl)imino)methyl]phenol have been calculated by using Gaussian09W program. The spectroscopic and geometric parameters of the molecule in the ground state have been performed by using density functional method (B3LYP/B3PW91) and Hartree-Fock (HF) with the 6-311++G(d) basis set. However, theoretical vibration frequencies are compared with experimental results obtained vibrational frequencies.