%0 Journal Article %1 ISI:000361774900029 %A Kianfar, Ali Hossein %A Farrokhpour, Hossein %A Dehghani, Parin %A Khavasi, Hamid Reza %C THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND %D 2015 %I PERGAMON-ELSEVIER SCIENCE LTD %J SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY %K DFT Nickel Schiff Tridentate base bases} calculation; complexes; crystallography; {X-ray %P 220-229 %R 10.1016/j.saa.2015.05.084 %T Experimental and theoretical spectroscopic study and structural determination of nickel(II) tridentate Schiff base complexes %V 150 %X Some new complexes of NiL(PR3) (where L = (E)-1-(2-amino-5-nitrophenyl)iminio-methylnaphthal ene-2-olate (L-1), (E)-1-(2-hydroxiphenyl)iminio-methylnaphthalene-2-olate (L-2), R = Bu and Ph) containing tridentate ONN and ONO Schiff bases were synthesized and characterized by IR, UV-Vis, H-1-NMR spectroscopy and elemental analysis. The geometry of NiL1(PBu3) and NiL2(PBu3) complexes were determined by X-ray crystallography. It was indicated that the complexes have a square planar structure and four coordinates in the solid state. Theoretical calculations were also performed to optimize the structures of the ligands and complexes in the gas phase and ethanol solvent, separately to confirm the structures proposed by X-ray crystallography. In addition, UV-Visible and IR spectra of the complexes were calculated and compared with the corresponding experimental spectra to complete the experimental structural identification. (c) 2015 Elsevier B.V. All rights reserved.

@article{ISI:000361774900029, abstract = {{Some new complexes of {[}NiL(PR3)] (where L = (E)-1-{[}(2-amino-5-nitrophenyl)iminio-methyl]naphthal ene-2-olate (L-1), (E)-1-{[}(2-hydroxiphenyl)iminio-methyl]naphthalene-2-olate (L-2), R = Bu and Ph) containing tridentate ONN and ONO Schiff bases were synthesized and characterized by IR, UV-Vis, H-1-NMR spectroscopy and elemental analysis. The geometry of {[}NiL1(PBu3)] and {[}NiL2(PBu3)] complexes were determined by X-ray crystallography. It was indicated that the complexes have a square planar structure and four coordinates in the solid state. Theoretical calculations were also performed to optimize the structures of the ligands and complexes in the gas phase and ethanol solvent, separately to confirm the structures proposed by X-ray crystallography. In addition, UV-Visible and IR spectra of the complexes were calculated and compared with the corresponding experimental spectra to complete the experimental structural identification. (c) 2015 Elsevier B.V. All rights reserved.}}, added-at = {2017-05-10T15:29:29.000+0200}, address = {{THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}}, affiliation = {{Kianfar, AH (Reprint Author), Isfahan Univ Technol, Dept Chem, Esfahan 8415683111, Iran. Kianfar, Ali Hossein; Farrokhpour, Hossein; Dehghani, Parin, Isfahan Univ Technol, Dept Chem, Esfahan 8415683111, Iran. Khavasi, Hamid Reza, Shahid Beheshti Univ, Dept Chem, GC, Tehran 1983963113, Iran.}}, author = {Kianfar, Ali Hossein and Farrokhpour, Hossein and Dehghani, Parin and Khavasi, Hamid Reza}, author-email = {{akianfar@cc.iut.ac.ir}}, biburl = {https://www.bibsonomy.org/bibtex/21e7cff7b4410f9f4773902c0f10235d2/hkhavasi}, cited-references = {{Anthonysamy A, 2005, INORG CHEM COMMUN, V8, P908, DOI 10.1016/j.inoche.2005.06.026. Behpour M, 2008, CORROS SCI, V50, P2172, DOI 10.1016/j.corsci.2008.06.020. Bhunia S, 2011, POLYHEDRON, V30, P1857, DOI 10.1016/j.poly.2011.04.040. Dugas H., 1981, BIOORG CHEM, P435. Farag AM, 2010, ACTA CRYSTALLOGR E, V66, pO1227, DOI 10.1107/S1600536810014923. Frisch MJ, 2009, GAUSSIAN 09 REVISION. Garg BS, 2003, SPECTROCHIM ACTA A, V59, P229, DOI 10.1016/S1386-1425(02)00142-7. JONES RD, 1979, CHEM REV, V79, P139, DOI 10.1021/cr60318a002. Kianfar AH, 2013, SPECTROCHIM ACTA A, V115, P725, DOI 10.1016/j.saa.2013.06.117. Kianfar AH, 2013, J IRAN CHEM SOC, V10, P347, DOI 10.1007/s13738-012-0165-5. Kianfar AH, 2012, SPECTROCHIM ACTA A, V94, P302, DOI 10.1016/j.saa.2012.03.039. Pattanayak P, 2013, POLYHEDRON, V51, P275, DOI 10.1016/j.poly.2013.01.010. Priyarega S, 2012, INDIAN J CHEM A, V51, P453. Ramakrishna D, 2010, CATAL COMMUN, V11, P498, DOI 10.1016/j.catcom.2009.12.011. SAWODNY W, 1977, ANGEW CHEM INT EDIT, V16, P859, DOI 10.1002/anie.197708591. Sheldrick G. M., 1997, SHELX97. {[}Anonymous], 2005, X AREA VERS 1 30 PRO. {[}Anonymous], 2004, X SHAPE VERS 2 05 PR. {[}Anonymous], 2005, X RED VERS 1 28B PRO. Stoe\&Cie, 2000, X STEP32 VERS 1 07B. Tamizh MM, 2012, J ORGANOMET CHEM, V700, P194, DOI 10.1016/j.jorganchem.2011.12.016. Tamizh MM, 2010, SPECTROCHIM ACTA A, V77, P411, DOI 10.1016/j.saa.2010.06.004. Tamizh MM, 2009, POLYHEDRON, V28, P2157, DOI 10.1016/j.poly.2009.04.021. Tamizh MM, 2013, INORG CHIM ACTA, V394, P391, DOI 10.1016/j.ica.2012.08.024. {[}Anonymous], 1995, INT TABLES XRAY CRYS.}}, doc-delivery-number = {{CS0TK}}, doi = {{10.1016/j.saa.2015.05.084}}, funding-acknowledgement = {{Research Affairs Division Isfahan University of Technology (IUT), Isfahan}}, funding-text = {{We wish to express our gratitude to the Research Affairs Division Isfahan University of Technology (IUT), Isfahan, for financial support.}}, interhash = {4be7c230d79881add98a319989909e4b}, intrahash = {1e7cff7b4410f9f4773902c0f10235d2}, issn = {{1386-1425}}, journal = {{SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY}}, journal-iso = {{Spectroc. Acta Pt. A-Molec. Biomolec. Spectr.}}, keywords = {DFT Nickel Schiff Tridentate base bases} calculation; complexes; crystallography; {X-ray}, keywords-plus = {{TRIPHENYLPHOSPHINE SYNTHESIS; PALLADIUM(II) COMPLEXES; CATALYTIC-ACTIVITY; LIGANDS; OXIDATION; ALCOHOLS}}, language = {{English}}, month = {{NOV 5}}, number-of-cited-references = {{25}}, pages = {{220-229}}, publisher = {{PERGAMON-ELSEVIER SCIENCE LTD}}, research-areas = {{Spectroscopy}}, times-cited = {{7}}, timestamp = {2017-05-10T15:29:29.000+0200}, title = {{Experimental and theoretical spectroscopic study and structural determination of nickel(II) tridentate Schiff base complexes}}, type = {{Article}}, unique-id = {{ISI:000361774900029}}, usage-count-last-180-days = {{2}}, usage-count-since-2013 = {{15}}, volume = {{150}}, web-of-science-categories = {{Spectroscopy}}, year = {{2015}} }