%0 Journal Article %1 ISI:000325841100002 %A Sabounchei, Seyyed Javad %A Shahriary, Parisa %A Salehzadeh, Sadegh %A Gholiee, Yasin %A Khavasi, Hamid Reza %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2013 %I ELSEVIER SCIENCE BV %J JOURNAL OF MOLECULAR STRUCTURE %K H-bond; Hg(II) Theoretical X-ray; complex; study} {2,4-Imidazolidenedione; %P 15-22 %R 10.1016/j.molstruc.2013.07.044 %T Mercury(II) complexes with 5-methyl-5-(4-pyridyl)-2, 4-imidazolidenedione: Synthesis, structural characterization, and theoretical studies %V 1051 %X New Hg(II) complexes with 5-methyl-5-(4-pyridyl)-2,4-imidazolidenedione (L) and various halogen ions were synthesized. Based on elemental analysis and flame atomic absorption spectroscopy, complexes have general formula HgL2X2 (X = Cl- (1), Br- (2), and I- (3)). These compounds have been studied by IR, H-1 and C-13 NMR spectroscopy at room temperature. According to X-ray diffraction analysis, complex 2 crystallizes in monoclinic system. Hg(II) ion has been surrounded by a distorted tetrahedral arrangement of two monodentate ligands (each one coordinating by a N-pyridine (ring) atom) and two bromine atoms. Based on crystal packing findings, intermolecular classical H-bonds of the type N-H center dot center dot center dot O and non-classical H-bonds of the type C-H center dot center dot center dot O and C-H center dot center dot center dot Br, as an important member of noncovalent interaction family, are driving forces for the formation of a very distorted structure. Theoretical studies showed that neither the size of the halide anion nor the intramolecular interactions between two ligands are the reason for the very small N-Hg-N bond angle, observed in complex 2. (C) 2013 Elsevier B.V. All rights reserved.

@article{ISI:000325841100002, abstract = {{New Hg(II) complexes with 5-methyl-5-(4-pyridyl)-2,4-imidazolidenedione (L) and various halogen ions were synthesized. Based on elemental analysis and flame atomic absorption spectroscopy, complexes have general formula HgL2X2 (X = Cl- (1), Br- (2), and I- (3)). These compounds have been studied by IR, H-1 and C-13 NMR spectroscopy at room temperature. According to X-ray diffraction analysis, complex 2 crystallizes in monoclinic system. Hg(II) ion has been surrounded by a distorted tetrahedral arrangement of two monodentate ligands (each one coordinating by a N-pyridine (ring) atom) and two bromine atoms. Based on crystal packing findings, intermolecular classical H-bonds of the type N-H center dot center dot center dot O and non-classical H-bonds of the type C-H center dot center dot center dot O and C-H center dot center dot center dot Br, as an important member of noncovalent interaction family, are driving forces for the formation of a very distorted structure. Theoretical studies showed that neither the size of the halide anion nor the intramolecular interactions between two ligands are the reason for the very small N-Hg-N bond angle, observed in complex 2. (C) 2013 Elsevier B.V. All rights reserved.}}, added-at = {2017-05-10T15:29:29.000+0200}, address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, affiliation = {{Sabounchei, SJ (Reprint Author), Bu Ali Sina Univ, Fac Chem, Hamadan 65174, Iran. Sabounchei, Seyyed Javad; Shahriary, Parisa; Salehzadeh, Sadegh; Gholiee, Yasin, Bu Ali Sina Univ, Fac Chem, Hamadan 65174, Iran. Khavasi, Hamid Reza, Shahid Beheshti Univ, Dept Chem, Fac Sci, Tehran 1983963113, Iran.}}, author = {Sabounchei, Seyyed Javad and Shahriary, Parisa and Salehzadeh, Sadegh and Gholiee, Yasin and Khavasi, Hamid Reza}, author-email = {{jsabounchei@yahoo.co.uk}}, biburl = {https://www.bibsonomy.org/bibtex/2062e2a469a938307dfcea1381f611124/hkhavasi}, cited-references = {{ARRIZABALAGA P, 1987, PHOSPHORUS SULFUR, V31, P185, DOI 10.1080/03086648708079355. ARRIZABALAGA P, 1980, TRANSIT METAL CHEM, V5, P324, DOI 10.1007/BF01396951. Aullon G, 1998, CHEM COMMUN, P653, DOI 10.1039/a709014e. BATTAGLIA LP, 1993, POLYHEDRON, V12, P2235, DOI 10.1016/S0277-5387(00)88262-5. BECKE AD, 1993, J CHEM PHYS, V98, P1372, DOI 10.1063/1.464304. BECKE AD, 1988, PHYS REV A, V38, P3098, DOI 10.1103/PhysRevA.38.3098. BUTLER TC, 1954, J PHARMACOL EXP THER, V110, P120. {[}Anonymous], 2008, CS DAT. Cami GE, 2005, J PHYS CHEM SOLIDS, V66, P936, DOI 10.1016/j.jpcs.2004.11.004. CASTAN P, 1980, TRANSIT METAL CHEM, V5, P154, DOI 10.1007/BF01396898. CASTAN P, 1981, TRANSIT METAL CHEM, V6, P14, DOI 10.1007/BF01143459. CHU CC, 1958, J ORG CHEM, V23, P1578, DOI 10.1021/jo01104a623. CORTES S, 1985, J MED CHEM, V28, P601, DOI 10.1021/jm50001a012. DANG P, 1994, J CHEM INF COMP SCI, V34, P1162, DOI 10.1021/ci00021a024. DEVILLANOVA FA, 1986, J COORD CHEM, V15, P161, DOI 10.1080/00958978608079781. Frisch M.J., 2003, POPLE. Ghosh AK, 2005, INORG CHEM, V44, P1786, DOI 10.1021/ic048466w. Ghoshal D, 2005, CRYSTENGCOMM, V7, P616, DOI 10.1039/b511251f. Kato M, 2005, INORG CHEM, V44, P4037, DOI 10.1021/ic0481780. Khalaji AD, 2013, POLYHEDRON, V49, P19, DOI 10.1016/j.poly.2012.09.054. Khalaji AD, 2011, POLYHEDRON, V30, P2790, DOI 10.1016/j.poly.2011.08.024. Khan I.U., 2010, STRUCT REP ONLINE, V66, pm238. Khavasi HR, 2010, CRYST GROWTH DES, V10, P1892, DOI 10.1021/cg100265d. Kim D, 2001, BIOORG MED CHEM LETT, V11, P3103, DOI 10.1016/S0960-894X(01)00655-2. Kim D, 2001, BIOORG MED CHEM LETT, V11, P3099, DOI 10.1016/S0960-894X(01)00654-0. Kobrsi I, 2005, INORG CHEM, V44, P4894, DOI 10.1021/ic048171i. LEE CT, 1988, PHYS REV B, V37, P785, DOI 10.1103/PhysRevB.37.785. Lee SY, 2008, INORG CHEM, V47, P1913, DOI 10.1021/ic702496e. Manjunatha MN, 2011, POLYHEDRON, V30, P1299, DOI 10.1016/j.poly.2011.02.018. Mohd H., 2005, MAIN GROUP MET CHEM, V28, P171. Morsali A, 2009, COORDIN CHEM REV, V253, P1882, DOI 10.1016/j.ccr.2009.02.018. Notash B, 2010, INORG CHEM, V49, P11415, DOI 10.1021/ic101387c. PERDEW JP, 1986, PHYS REV B, V33, P8822, DOI 10.1103/PhysRevB.33.8822. Pettinari C, 2010, INORG CHEM, V49, P10543, DOI 10.1021/ic101577k. S.C. GmbH, 2005, VERS 1 28B PROGR DAT. GmbH S.C., 2000, VERS 1 07B CRYST PAC. S.C. GmbH, 2004, VERS 2 05 PROGR CRYS. S.C. GmbH, 2005, VERS 1 30 PROGR ACQ. SCHAFER A, 1994, J CHEM PHYS, V100, P5829. Scheldrick GM, 2008, ACTA CRYSTALLOGR A, V64, P112. SINGH PP, 1976, AUST J CHEM, V29, P79. Smart P, 2008, CRYSTENGCOMM, V10, P1335, DOI 10.1039/b806765a. SWINYARD EA, 1954, J PHARMACOL EXP THER, V111, P54. TAYLOR D, 1977, AUST J CHEM, V30, P2647. Wang G.-W., 2007, STRUCT REP ONLINE, V64, pm13. Wang XF, 2007, CRYST GROWTH DES, V7, P1125, DOI 10.1021/cg060814c. Wei KJ, 2010, INORG CHEM, V49, P1834, DOI 10.1021/ic9021855. Weigend F, 2005, PHYS CHEM CHEM PHYS, V7, P3297, DOI 10.1039/b508541a. Wu J, 2009, ACTA CRYSTALLOGR E, V65, pM829, DOI 10.1107/S1600536809023459. Xie YS, 2004, J MOL STRUCT, V687, P73, DOI 10.1016/j.molstruc.2003.09.004. Zhou HP, 2005, EUR J INORG CHEM, P4976. Zordan F, 2005, CRYSTENGCOMM, V7, P350, DOI 10.1039/b503858h.}}, doc-delivery-number = {{237AR}}, doi = {{10.1016/j.molstruc.2013.07.044}}, eissn = {{1872-8014}}, funding-acknowledgement = {{Bu-Ali-Sina University}}, funding-text = {{We are grateful to Bu-Ali-Sina University for financial support.}}, interhash = {50d2473df690dcfd96d0d9e66e5dff54}, intrahash = {062e2a469a938307dfcea1381f611124}, issn = {{0022-2860}}, journal = {{JOURNAL OF MOLECULAR STRUCTURE}}, journal-iso = {{J. Mol. Struct.}}, keywords = {H-bond; Hg(II) Theoretical X-ray; complex; study} {2,4-Imidazolidenedione;}, keywords-plus = {{ZETA VALENCE QUALITY; CRYSTAL-STRUCTURES; HALIDE-COMPLEXES; CORRELATION-ENERGY; HIV-1 INFECTION; HYDROGEN-BONDS; BASIS-SETS; LIGANDS; DENSITY; THIOHYDANTOIN}}, language = {{English}}, month = {{NOV 5}}, number-of-cited-references = {{52}}, pages = {{15-22}}, publisher = {{ELSEVIER SCIENCE BV}}, research-areas = {{Chemistry}}, times-cited = {{6}}, timestamp = {2017-05-10T15:29:29.000+0200}, title = {{Mercury(II) complexes with 5-methyl-5-(4-pyridyl)-2, 4-imidazolidenedione: Synthesis, structural characterization, and theoretical studies}}, type = {{Article}}, unique-id = {{ISI:000325841100002}}, usage-count-last-180-days = {{1}}, usage-count-since-2013 = {{9}}, volume = {{1051}}, web-of-science-categories = {{Chemistry, Physical}}, year = {{2013}} }