A Dual Approach to Study the Synthesis, Crystal Structure and Nonlinear Optical Properties of Binuclear Pd(II) Complex of 3-Methyl-5-(trifluoromethyl) pyrazole and its Potential Quantum Chemical Analogues

Publication date: Available online 14 May 2019Source: Inorganica Chimica ActaAuthor(s): Shabbir Muhammad, Sajjad Hussain, Xuenian Chen, Abdullah G. Al-Sehemi, Zi-Jian Li, Chin-Hung Lai, Javed IqbalAbstractThe transition metal complexes are playing the crucial role in advancement of modern chemical science. In the present study, we synthesized the Pd(II) complex [Pd2 (C5H5F3N2)2(C5H4F3N2)2Cl2].3(C2H6O), 1. with 3-Methyl-5-(trifluoromethyl) pyrazole ligand The complex 1 has been characterized by IR spectroscopy, elemental analysis and X-ray crystallography. The complex 1 crystallizes in triclinic space group P-1. Moreover, density functional theory (DFT) methods are successfully used not only to study the optical and nonlinear optical (NLO) properties of complex 1 but also to design its potential derivatives with Ni (II) and Pt (II) metals as complexes 2 and 3, respectively. The interaction energies are calculated for optimized complexes that are found to be -400, -524.41 and -504.16 Kcal/mol for complexes 1, 2 and 3, respectively. The calculations for third-order nonlinear optical polarizability (γ) show that the average γ amplitudes for compounds 1, 2 and 3 are found to be 79.89×10-36, 71.24×10-36 and 102.09×10-36 esu, respectively. The γ amplitudes of compounds 1, 2 and 3 are about 4 times, 3 times and 5 times larger than that of para-nitroaniline (pNA), which is a prototype NLO molecule, respectively. The calculations of UV-Visible spectra show that the maximum a...

Source: Inorganica Chimica Acta - May 16, 2019 Category: Chemistry Source Type: research