%0 Journal Article %1 ISI:000330577600011 %A Bagherzadeh, Mojtaba %A Haghdoost, Mohammad Mehdi %A Ghanbarpour, Alireza %A Amini, Mojtaba %A Khavasi, Hamid Reza %A Payab, Ebrahim %A Ellern, Arkady %A Woo, L. Keith %C PO BOX 564, 1001 LAUSANNE, SWITZERLAND %D 2014 %I ELSEVIER SCIENCE SA %J INORGANICA CHIMICA ACTA %K AIM Catalytic Crystal DFT analysis; complex; oxidation} structure; studies; {Mo(VI) %P 61-66 %R 10.1016/j.ica.2013.11.026 %T New molybdenum (VI) catalyst for the epoxidation of alkenes and oxidation of sulfides: An experimental and theoretical study %V 411 %X The preparation and catalytic activity of molybdenum(VI) dioxido complex MoO2L(C2H5OH) (L = N'-1-(2-hydroxynaphthyl) ethylidene-2-hydroxy benzohydrazide) are reported. The reaction of the respective benzohydrazide ligand and the Mo(VI) dioxido precursor, MoO2(acac) (acac = acetylacetonate), in ethanol afforded the MoO2L(C2H5OH) complex. Structure of the complex was unequivocally established by single-crystal X-ray crystallography. The X-ray structure of complex reveals a six coordinate molybdenum center with a distorted octahedral geometry. By using the AIM analysis, topological properties of the electron density were analyzed to define the bond path between atoms. The AIM calculations indicate that the ligand H2L coordinates to the molybdenum ion in the enol-enamine form (not keto-amine). An insight in the electronic structure of the complex was also obtained by using the density functional theory (DFT). The MoO2L(C2H5OH) complex was successfully applied as a catalyst in both, the epoxidation of olefins with tert-butyl hydroperoxide (TBHP) and the oxidation of sulfides with urea hydrogen peroxide (UHP), to form the corresponding sulfoxides. (C) 2013 Elsevier B. V. All rights reserved.

@article{ISI:000330577600011, abstract = {{The preparation and catalytic activity of molybdenum(VI) dioxido complex {[}MoO2L(C2H5OH)] (L = N'-{[}1-(2-hydroxynaphthyl) ethylidene]-2-hydroxy benzohydrazide) are reported. The reaction of the respective benzohydrazide ligand and the Mo(VI) dioxido precursor, {[}MoO2(acac)] (acac = acetylacetonate), in ethanol afforded the {[}MoO2L(C2H5OH)] complex. Structure of the complex was unequivocally established by single-crystal X-ray crystallography. The X-ray structure of complex reveals a six coordinate molybdenum center with a distorted octahedral geometry. By using the AIM analysis, topological properties of the electron density were analyzed to define the bond path between atoms. The AIM calculations indicate that the ligand H2L coordinates to the molybdenum ion in the enol-enamine form (not keto-amine). An insight in the electronic structure of the complex was also obtained by using the density functional theory (DFT). The {[}MoO2L(C2H5OH)] complex was successfully applied as a catalyst in both, the epoxidation of olefins with tert-butyl hydroperoxide (TBHP) and the oxidation of sulfides with urea hydrogen peroxide (UHP), to form the corresponding sulfoxides. (C) 2013 Elsevier B. V. All rights reserved.}}, added-at = {2017-05-10T15:29:29.000+0200}, address = {{PO BOX 564, 1001 LAUSANNE, SWITZERLAND}}, affiliation = {{Bagherzadeh, M (Reprint Author), Sharif Univ Technol, Dept Chem, POB 11155-3615, Tehran, Iran. Bagherzadeh, Mojtaba; Haghdoost, Mohammad Mehdi; Ghanbarpour, Alireza; Payab, Ebrahim, Sharif Univ Technol, Dept Chem, Tehran, Iran. Amini, Mojtaba, Univ Maragheh, Fac Sci, Dept Chem, Maragheh, Iran. Khavasi, Hamid Reza, Shahid Beheshti Univ, Dept Chem, Tehran 1983963113, Iran. Ellern, Arkady; Woo, L. Keith, Iowa State Univ, Dept Chem, Ames, IA 50011 USA.}}, author = {Bagherzadeh, Mojtaba and Haghdoost, Mohammad Mehdi and Ghanbarpour, Alireza and Amini, Mojtaba and Khavasi, Hamid Reza and Payab, Ebrahim and Ellern, Arkady and Woo, L. Keith}, author-email = {{bagherzadeh@sharif.edu}}, biburl = {https://www.bibsonomy.org/bibtex/27689033d07178dbb2f64b826f4e3c7c4/hkhavasi}, cited-references = {{Aihara J, 1999, J PHYS CHEM A, V103, P7487, DOI 10.1021/jp990092i. Amini M, 2013, COORDIN CHEM REV, V257, P1093, DOI 10.1016/j.ccr.2012.11.018. Bader R. F. W., 1990, ATOMS MOL QUANTUM TH. Bagherzadeh M, 2008, INORG CHIM ACTA, V361, P2019, DOI 10.1016/j.ica.2007.10.017. Bagherzadeh M, 2013, POLYHEDRON, V53, P223, DOI 10.1016/j.poly.2013.01.054. Bagherzadeh M, 2012, INORG CHEM COMMUN, V20, P86, DOI 10.1016/j.inoche.2012.02.023. Bagherzadeh M, 2012, CATAL COMMUN, V23, P14, DOI 10.1016/j.catcom.2012.02.026. Bagherzadeh M, 2012, J COORD CHEM, V65, P591, DOI 10.1080/00958972.2012.657188. 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YAMANOUCHI K, 1974, INORG CHIM ACTA, V9, P161, DOI 10.1016/S0020-1693(00)89899-0.}}, doc-delivery-number = {{302BZ}}, doi = {{10.1016/j.ica.2013.11.026}}, eissn = {{1873-3255}}, funding-acknowledgement = {{Research Council of Sharif University of Technology; National Science Foundation {[}NSF0809901]}}, funding-text = {{MB is grateful to the Research Council of Sharif University of Technology for funding of this work. LKW thanks the National Science Foundation for financial support through award NSF0809901.}}, interhash = {08eb9a4757e2e20e1763292a4c640675}, intrahash = {7689033d07178dbb2f64b826f4e3c7c4}, issn = {{0020-1693}}, journal = {{INORGANICA CHIMICA ACTA}}, journal-iso = {{Inorg. Chim. Acta}}, keywords = {AIM Catalytic Crystal DFT analysis; complex; oxidation} structure; studies; {Mo(VI)}, keywords-plus = {{X-RAY-STRUCTURE; SCHIFF-BASE; HYDROGEN-PEROXIDE; DIOXOMOLYBDENUM(VI) COMPLEXES; CRYSTAL-STRUCTURE; LIGANDS; TRIDENTATE; OLEFINS; OXYGEN; DIOXO}}, language = {{English}}, month = {{FEB 24}}, number-of-cited-references = {{32}}, pages = {{61-66}}, publisher = {{ELSEVIER SCIENCE SA}}, research-areas = {{Chemistry}}, times-cited = {{14}}, timestamp = {2017-05-10T15:29:29.000+0200}, title = {{New molybdenum (VI) catalyst for the epoxidation of alkenes and oxidation of sulfides: An experimental and theoretical study}}, type = {{Article}}, unique-id = {{ISI:000330577600011}}, usage-count-last-180-days = {{0}}, usage-count-since-2013 = {{44}}, volume = {{411}}, web-of-science-categories = {{Chemistry, Inorganic \& Nuclear}}, year = {{2014}} }