%0 Journal Article %1 ISI:000267767000014 %A Salehzadeh, Sadegh %A Golbedaghi, Reza %A Khavasi, Hamid Reza %C 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND %D 2009 %I TAYLOR & FRANCIS LTD %J JOURNAL OF COORDINATION CHEMISTRY %K Crystal Pentadentate; Theoretical base; structure; studies} {Schiff %N 15 %P 2532-2539 %R 10.1080/00958970902842489 %T Synthesis, characterization, and crystal structure of a Ni(II) complex of an acyclic pentadentate Schiff base; an agreement between the experimental and theoretical results %V 62 %X A Ni(II) complex of an acyclic pentadentate Schiff base was prepared by template condensation of two equivalents of 2-acetylpyridine with one equivalent of bis(3-aminopropyl)amine in the presence of Ni(II) in methanol. The resulting complex, NiL33(MeOH)(ClO4)2 center dot CH3OH, was characterized by X-ray crystallography, elemental analysis, and IR spectrophotometry. The X-ray crystallographic structure revealed a six-coordinate, distorted octahedral geometry in which the sixth coordination being achieved by a methanol molecule. A theoretical study at DFT (B3LYP) level using standard 6-31G* basis set for ligand atoms and LanL2DZ for metal showed that the experimentally determined structure of the cation is about 8-20 kcal mol-1 more stable than its geometrical isomers.

@article{ISI:000267767000014, abstract = {{A Ni(II) complex of an acyclic pentadentate Schiff base was prepared by template condensation of two equivalents of 2-acetylpyridine with one equivalent of bis(3-aminopropyl)amine in the presence of Ni(II) in methanol. The resulting complex, {[}NiL33(MeOH)](ClO4)2 center dot CH3OH, was characterized by X-ray crystallography, elemental analysis, and IR spectrophotometry. The X-ray crystallographic structure revealed a six-coordinate, distorted octahedral geometry in which the sixth coordination being achieved by a methanol molecule. A theoretical study at DFT (B3LYP) level using standard 6-31G{*} basis set for ligand atoms and LanL2DZ for metal showed that the experimentally determined structure of the cation is about 8-20 kcal mol-1 more stable than its geometrical isomers.}}, added-at = {2017-05-10T15:29:29.000+0200}, address = {{2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND}}, affiliation = {{Salehzadeh, S (Reprint Author), Bu Ali Sina Univ, Fac Chem, Hamadan, Iran. Salehzadeh, Sadegh; Golbedaghi, Reza, Bu Ali Sina Univ, Fac Chem, Hamadan, Iran. Khavasi, Hamid Reza, Shahid Beheshti Univ, Dept Chem, Tehran 1983963113, Iran.}}, article-number = {{PII 909925914}}, author = {Salehzadeh, Sadegh and Golbedaghi, Reza and Khavasi, Hamid Reza}, author-email = {{saleh@basu.ac.ir}}, biburl = {https://www.bibsonomy.org/bibtex/2ba763b5725676bbab3a131e5ba0de405/hkhavasi}, cited-references = {{BECKE AD, 1993, J CHEM PHYS, V98, P5648, DOI 10.1063/1.464913. DOBBS KD, 1987, J COMPUT CHEM, V8, P880, DOI 10.1002/jcc.540080615. Frisch M. J., 1998, GAUSSIAN 98 REVISION. HARIHARA.PC, 1973, THEOR CHIM ACTA, V28, P213, DOI 10.1007/BF00533485. HAY PJ, 1985, J CHEM PHYS, V82, P270, DOI 10.1063/1.448799. HAY PJ, 1985, J CHEM PHYS, V82, P299, DOI 10.1063/1.448975. {[}Anonymous], 1997, HYPERCHEM REL 5 02. Keypour H, 1998, TRANSIT METAL CHEM, V23, P605, DOI 10.1023/A:1006919725480. Keypour H, 2002, TRANSIT METAL CHEM, V27, P720, DOI 10.1023/A:1020357327379. Keypour H, 2001, MOLECULES, V6, P909, DOI 10.3390/61100909. PRINCE RH, 1974, INORG CHIM ACTA, V10, P89, DOI 10.1016/S0020-1693(00)86714-6. SHELDRICK GM, 1975, J CHEM SOC DALTON, P666, DOI 10.1039/dt9750000666. Sheldrick G. M., 1997, SHELX97 PROGR CRYST. Stoe Cie, 2005, X RED VERS 1 28B PRO. {*}STOE CIE, 2004, X SHAP VERS 2 05 PRO. Stoe \& Cie, 2005, X AREA VERS 1 30 PRO. Taylor MK, 2004, POLYHEDRON, V23, P3201, DOI 10.1016/j.poly.2004.10.002. Yamada S, 1999, COORDIN CHEM REV, V190, P537, DOI 10.1016/S0010-8545(99)00099-5.}}, doc-delivery-number = {{467TW}}, doi = {{10.1080/00958970902842489}}, eissn = {{1029-0389}}, funding-acknowledgement = {{Bu-Ali Sina University}}, funding-text = {{The authors acknowledge the Bu-Ali Sina University for providing the necessary research facilities.}}, interhash = {660bae5499c6996b996b07c8aa943b06}, intrahash = {ba763b5725676bbab3a131e5ba0de405}, issn = {{0095-8972}}, journal = {{JOURNAL OF COORDINATION CHEMISTRY}}, journal-iso = {{J. Coord. Chem.}}, keywords = {Crystal Pentadentate; Theoretical base; structure; studies} {Schiff}, keywords-plus = {{EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; LIGANDS; ACETYLPYRIDINE; HYDROGENATION}}, language = {{English}}, number = {{15}}, number-of-cited-references = {{18}}, pages = {{2532-2539}}, publisher = {{TAYLOR \& FRANCIS LTD}}, research-areas = {{Chemistry}}, times-cited = {{9}}, timestamp = {2017-05-10T15:29:29.000+0200}, title = {{Synthesis, characterization, and crystal structure of a Ni(II) complex of an acyclic pentadentate Schiff base; an agreement between the experimental and theoretical results}}, type = {{Article}}, unique-id = {{ISI:000267767000014}}, usage-count-last-180-days = {{0}}, usage-count-since-2013 = {{0}}, volume = {{62}}, web-of-science-categories = {{Chemistry, Inorganic \& Nuclear}}, year = {{2009}} }