Quantum Chemical Studies on 3-Nitroanilinium Trichloroacetate

Abstract

INTRODUCTIONOrganic non-linear optical (NLO) materials have versatile applications in many fields which includes telecommunications, optical signal processing and optical switching because of its large non-linear susceptibilities when compared with inorganic crystals. But these organic crystals have large optical absorption, less thermal and mechanical stability which makes them unsuitable for non-linear optical applications [1][2][3][4][5][6]. Intramolecular charge transfer and strong π-electron delocalization determines the non-linear properties of organic molecules. Nitroaniline is one such push-pull molecule shows the intramolecular charge transfer from its NH 2 and NO 2 group [7].The o-, m-and p-disubstituted benzene derivative chromophores exhibit non-linear optical properties in both solid and solution state [8]. 3-Nitroaniline and its substituted benzene derivatives have been found to be an intensive area of research nowadays due to its low melting temperature and large microscopic second order non-linear susceptibilities. Similarly, trichloroacetic acid also exhibits the second harmonic generation and the literature survey revealed the versatility of this compound [9][10][11]. The experimental and theoretical research of nitroaniline and its derivatives were studied by many researchers [12][13][14][15][16] 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.Keywords: 3-Nitroanilinium trichloroacetate, Hydrogen bond, HOMO-LUMO, Natural bond orbital.slow evaporation technique. Selvakumar et al.[17] studied the structural, optical and thermal properties of 3-nitroanilinium trichloroacetate. The linear and non-linear optical properties of 3-nitroanilinium trichloroacetate has been studied theoretically by Dadsetani et al. [7]. As far as the authors knowledge concerned, this is for the first time we report the computational studies on 3-nitroanilinium trichloroacetate with 6-311++G(d,p) basis set. Also, the electronic parameters like chemical hardness, softness and electronegativity have been obtained by using molecular frontier orbital energies. Natural bonding orbital an...

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