Quantum chemical studies on 3-nitroanilinium trichloroacetate

Abstract

The organic single crystals of 3-nitroanilinium trichloroacetate have been grown from water solvent by using slow evaporation technique. Single crystal X-ray diffraction studies confirmed that the grown crystal is built up of 3-nitroanilinium cations and trichloroacetate anions. It is also found that the crystal crystallizes in monoclinic crystal system with space group P2(1) and the lattice parameters are obtained as a = 8.4618(5) Å, b = 6.4401(4) Å, c = 11.6623(8) Å and Z = 2. DFT-B3LYP/6-311++G(d,p) basis set is used to study the molecular structure of 3-nitroanilinium trichloroacetate. The existence of hydrogen bonding has been analyzed. The vibrational assignments and analysis of 3-nitroanilinium trichloroacetate have been performed and proved the existence of good correlation between the scaled theoretical and experimental wavenumbers. Natural bond orbital analysis have been carried out to study the stability of molecule. Frontier molecular orbital analysis has been done and discussed.