title: Synthesis of two new silver(I) complexes with 3-bromoquinoline: Molecular structure, spectroscopic characterizations and DFT studies.
abstract: Two new Ag(+) complexes with 3-bromoquinoline (3BrQ) have been synthesized and characterized using elemental analysis, FTIR, NMR and mass spectra. The studied complexes have the formula [Ag(3BrQ)(OAC)]; 1 and [Ag(3BrQ)3(TCA)]; 2 where OAC and TCA are acetate and trichloroacetate, respectively. Based on the DFT calculations, 1 and 2 showed distorted trigonal planar and distorted tetrahedral coordination geometry. The electronic properties such as dipole moment (μ), polarizability (α0), HOMO and LUMO energies are calculated using the same level of theory. These electronic parameters were used to predict the nonlinear optical properties of the studied compounds. The studied silver complexes were predicted to be better nonlinear optical materials than urea. The electronic spectra of these complexes are calculated using the TD-DFT calculations. The infrared vibrational spectra were assigned based on the potential energy distribution (PED) analysis. The calculated (1)H NMR chemical shift values using GIAO approach showed good agreement with the experimental data. The intramolecular charge transfer interactions of the title molecules were studied by natural bond orbital (NBO) analysis.
authors.affiliation: Department of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P.O. Box 344, Rabigh 21911, Saudi Arabia; Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426 Ibrahimia, 21525 Alexandria, Egypt. Electronic address: Saied1soliman@yahoo.com.
authors.forename: Saied M
authors.initials: SM
authors.lastname: Soliman
authors.affiliation: Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426 Ibrahimia, 21525 Alexandria, Egypt.
authors.forename: Morsy A M
authors.initials: MA
authors.lastname: Abu-Youssef
authors.affiliation: Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426 Ibrahimia, 21525 Alexandria, Egypt. Electronic address: taherkassem18@yahoo.com.
authors.forename: Taher S
authors.initials: TS
authors.lastname: Kassem
authors.affiliation: Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426 Ibrahimia, 21525 Alexandria, Egypt.
authors.forename: Rania
authors.initials: R
authors.lastname: Assem
mesh_terms: D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D054879:Halogenation; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D011804:Quinolines / Q000138:chemical synthesis / Q000737:chemistry*; D012834:Silver / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D056831:Coordination Complexes; D011804:Quinolines; D012834:Silver
keywords: 3-Bromoquinoline; DFT; NBO; Silver