title: Molecular structure and spectral properties of ethyl 3-quinolinecarboxylate (E3Q) and [Ag(E3Q)2(TCA)] complex (TCA=Trichloroacetate).
abstract: A new [Ag(E3Q)2(TCA)] complex; (E3Q=Ethyl 3-quinolinecarboxylate and TCA=Trichloroacetate) has been synthesized and characterized using elemental analysis, FTIR, NMR and mass spectroscopy. The molecular geometry and spectroscopic properties of the complex as well as the free ligand have been calculated using the hybrid B3LYP method. The calculations predicted a distorted tetrahedral arrangement around Ag(I) ion. The vibrational spectra of the studied compounds have been assigned using potential energy distribution (PED). TD-DFT method was used to predict the electronic absorption spectra. The most intense absorption band showed a bathochromic shift and lowering of intensity in case of the complex (233.7 nm, f=0.5604) compared to E3Q (λmax=228.0 nm, f=0.9072). The calculated (1)H NMR chemical shifts using GIAO method showed good correlations with the experimental data. The computed dipole moment, polarizability and HOMO-LUMO energy gap were used to predict the nonlinear optical (NLO) properties. It is found that Ag(I) enhances the NLO activity. The natural bond orbital (NBO) analyses were used to elucidate the intramolecular charge transfer interactions causing stabilization for the investigated systems.
authors.affiliation: Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, 21321 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, 21321 Alexandria, Egypt.
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, 21321 Alexandria, Egypt.
authors.forename: Ahmed M A
authors.initials: AM
authors.lastname: Badr
authors.affiliation: Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, 21321 Alexandria, Egypt.
authors.forename: Morsy A
authors.initials: MA
authors.lastname: Abou Youssef
authors.affiliation: Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, 21321 Alexandria, Egypt.
authors.forename: Rania
authors.initials: R
authors.lastname: Assem
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry*; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D013058:Mass Spectrometry; D008968:Molecular Conformation; D015394:Molecular Structure; D055095:Optics and Photonics; D011804:Quinolines / Q000737:chemistry*; D012834:Silver / Q000737:chemistry*; D012984:Software; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D014238:Trichloroacetic Acid / Q000737:chemistry*; D014732:Vibration
chemical_list: D002264:Carboxylic Acids; D008024:Ligands; D011804:Quinolines; D012834:Silver; D014238:Trichloroacetic Acid
keywords: DFT; Intramolecular charge transfer; NBO; NLO; NMR; Vibrational spectra