Synthesis,X-Ray crystal structure,photophysical characterization and nonlinear optical properties of the unique manganese complex with picolinate and 1,10 phenantroline: toward the designing of new high NLO response crystal |
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| Affiliation: | 1. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, Karnataka, India;2. Department of Chemistry, Dr. Moulay Tahar University, Saïda, El-Nasr, BP 138, Algeria;3. Université Djillali Liabes, BP 89, 22000 Sidi-Bel-Abbes, Algeria;4. LCMT, ENSICAEN, UMR 6507 CNRS, University of Caen, 6 bd Ml Juin, 14050 Caen, France;5. Centre Wallon de RechercheAgronomique (CRA-W), Bâtiment Maurice Henseval, Chaussée de Namur, 24, 50030 Gem-bloux, Belgium |
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| Abstract: | The first manganese complex of picolinic acid (also known as 2-pyridinecarboxylic acid) and 1,10 phenantroline has been synthesized, and its structure has been fully characterized by means of X-Ray diffraction method as well as FT-IR, Raman and UV–vis spectroscopies. In order to provide a deep understanding about the relation among the nonlinear optical properties, structural, spectroscopic and electronic behaviors, density functional theory (DFT) calculations have been performed by using hybrid B3LYP level. The intensive interactions between the bonding orbitals of donor O/N atoms and antibonding orbitals of Mn(II) lone pairs confirm the X-Ray diffraction results. Each of the conditions such as small energy gap between HOMO and LUMO, high energy second order perturbation interaction, elongation of conjugated π system and high spin Mn(II) ion induce the first static hyperpolarizability (β) parameter of investigated complex. The β parameter for [Mn(pic)2(phen)]·H2O complex has been found to be approximately 22 times higher than p-nitroaniline. |
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| Keywords: | Picolinic acid X-Ray diffraction FT-IR and Raman Density functional theory Nonlinear optic |
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