%0 Journal Article %1 ISI:000285950900005 %A Khavasi, Harrud Reza %A Firouzi, Rohoullah %A Sasan, Koroush %A Zahedi, Mansour %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2010 %I ELSEVIER SCIENCE BV %J SOLID STATE SCIENCES %K 2 Crystal Electron N-(2 QTAIM; Theoretical analysis; density pyrazinecarboxamide; pyridylmethyl) structure; study} {Chromium; %N 12 %P 1960-1965 %R 10.1016/j.solidstatesciences.2010.08.006 %T A new chromium (III) complex containing N-(2-pyridylmethyl)-2-pyrazinecarboxamide, (NPyPzCa) Synthesis, molecular and crystal structure and theoretical electron density analysis %V 12 %X The chromium (III) complex Cr(NPyPzCa)Cl-2(H2O) (CH3)(2)O (1) (NPyPzCa stands for N-(2-pyridylmethyl)-2-pyrazinecarboxamide) has been synthesized and characterized by single crystal X-ray diffraction The Cr(III) atom exhibits an octahedral geometry due to the coordination of three donor atoms from carboxamide ligand two chlorine atoms and one water molecule There is O-H O hydrogen bonds and also pi-pi interactions between adjacent pyridine and pyrazine rings that seem to be effective in the stabilization of the crystal packing The topological and energetic properties of the electron density distribution of all the metal ligand bonding interactions in this complex have also been calculated and studied at several DFT levels According to the results metal ligand bonding interactions belong (from the topological and energetic point of view) to new interactions that represent a mix of closed-shell (Ionic) and shared (covalent) characters (C) 2010 Elsevier Masson SAS All rights reserved

@article{ISI:000285950900005, abstract = {{The chromium (III) complex {[}Cr(NPyPzCa)Cl-2(H2O)] (CH3)(2)O (1) (NPyPzCa stands for N-(2-pyridylmethyl)-2-pyrazinecarboxamide) has been synthesized and characterized by single crystal X-ray diffraction The Cr(III) atom exhibits an octahedral geometry due to the coordination of three donor atoms from carboxamide ligand two chlorine atoms and one water molecule There is O-H O hydrogen bonds and also pi-pi interactions between adjacent pyridine and pyrazine rings that seem to be effective in the stabilization of the crystal packing The topological and energetic properties of the electron density distribution of all the metal ligand bonding interactions in this complex have also been calculated and studied at several DFT levels According to the results metal ligand bonding interactions belong (from the topological and energetic point of view) to new interactions that represent a mix of closed-shell (Ionic) and shared (covalent) characters (C) 2010 Elsevier Masson SAS All rights reserved}}, added-at = {2017-05-10T15:29:29.000+0200}, address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, affiliation = {{Khavasi, HR (Reprint Author), Shahid Beheshti Univ G C Evin, Dept Chem, Tehran 1983963113, Iran. Khavasi, Harrud Reza; Firouzi, Rohoullah; Sasan, Koroush; Zahedi, Mansour, Shahid Beheshti Univ G C Evin, Dept Chem, Tehran 1983963113, Iran.}}, author = {Khavasi, Harrud Reza and Firouzi, Rohoullah and Sasan, Koroush and Zahedi, Mansour}, biburl = {https://www.bibsonomy.org/bibtex/22df7d71f5e3f3d4e078b2f6a9d02e194/hkhavasi}, cited-references = {{Bader RFW, 2001, INORG CHEM, V40, P5603, DOI 10.1021/ic010165o. BADER RFW, 1994, PHYS REV B, V49, P13348, DOI 10.1103/PhysRevB.49.13348. BADER RFW, 1984, J CHEM PHYS, V80, P1943, DOI 10.1063/1.446956. Bader RFW, 1998, J PHYS CHEM A, V102, P7314, DOI 10.1021/jp981794v. Bader RFW, 2004, ORGANOMETALLICS, V23, P6253, DOI 10.1021/om049450g. Bader R. F. W., 1990, ATOMS MOL QUANTUM TH. BECKE AD, 1993, J CHEM PHYS, V98, P5648, DOI 10.1063/1.464913. Bianchi R, 2005, CR CHIM, V8, P1392, DOI 10.1016/j.crci.2004.12.015. Clement O, 1998, COORDIN CHEM REV, V170, P203, DOI 10.1016/S0010-8545(98)00066-6. 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Zhang B, 2006, NEW J CHEM, V30, P1327, DOI 10.1039/b605521d. {[}Anonymous], 1995, INT TABLES FOE XRAY.}}, doc-delivery-number = {{703CE}}, doi = {{10.1016/j.solidstatesciences.2010.08.006}}, eissn = {{1873-3085}}, funding-acknowledgement = {{Graduate Study Councils of Shahid Beheshti University}}, funding-text = {{We would like to thank the Graduate Study Councils of Shahid Beheshti University for financial support and Prof S W Ng for providing us with the software (G98W suite of programs) and hardware (machine time) facilities and also giving us the opportunity to access some new features of the Gaussian products}}, interhash = {b0afbca45ab0603d53842b33ebd322d1}, intrahash = {2df7d71f5e3f3d4e078b2f6a9d02e194}, issn = {{1293-2558}}, journal = {{SOLID STATE SCIENCES}}, journal-iso = {{Solid State Sci.}}, keywords = {2 Crystal Electron N-(2 QTAIM; Theoretical analysis; density pyrazinecarboxamide; pyridylmethyl) structure; study} {Chromium;}, keywords-plus = {{TRANSITION-METAL COMPOUNDS; BONDED INTERACTIONS; MAGNETIC-PROPERTIES; NITRILE HYDRATASE; CHEMICAL-BOND; AB-INITIO; COORDINATION; ENERGY; CLASSIFICATION; CHEMISTRY}}, language = {{English}}, month = {{DEC}}, number = {{12}}, number-of-cited-references = {{51}}, orcid-numbers = {{Zahedi, Mansour/0000-0002-2903-9043}}, pages = {{1960-1965}}, publisher = {{ELSEVIER SCIENCE BV}}, research-areas = {{Chemistry; Physics}}, times-cited = {{0}}, timestamp = {2017-05-10T15:29:29.000+0200}, title = {{A new chromium (III) complex containing N-(2-pyridylmethyl)-2-pyrazinecarboxamide, (NPyPzCa) Synthesis, molecular and crystal structure and theoretical electron density analysis}}, type = {{Article}}, unique-id = {{ISI:000285950900005}}, usage-count-last-180-days = {{0}}, usage-count-since-2013 = {{7}}, volume = {{12}}, web-of-science-categories = {{Chemistry, Inorganic \& Nuclear; Chemistry, Physical; Physics, Condensed Matter}}, year = {{2010}} }