Synthesis, crystal structure, spectroscopic investigations, thermal behavior and DFT calculations of pentacarbonyl(2-methylpyrazine)chromium(0)

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dc.contributor.authorMorkan, İzzet Amour
dc.contributor.authorÇelik, Derya
dc.contributor.authorMorkan, Ayşe Uztetik
dc.contributor.authorGüven, Kutalmış
dc.date.accessioned2020-06-25T18:06:33Z
dc.date.available2020-06-25T18:06:33Z
dc.date.issued2012
dc.departmentKırıkkale Üniversitesi
dc.description.abstractPentacarbonyl(2-methylpyrazine)chromium(0) [Cr(CO)(5)(2mpyz)], complex was isolated from its n-hexane solution as orange plate-like crystals which were characterized by IR, NMR spectroscopies and X-ray crystallography. The crystallographic results show that the complex was crystallized in the monoclinic system with the unit cell parameters of a = 7.176 (5), b = 12.045 (3), c = 14.461 (3)angstrom, beta=90.44 (3)degrees and space group 2/M. The single crystal structure of the complex shows the bonding of chromium metal to 2-methylpyrazine through the less sterically hindered nitrogen-4 lone pair. The pyrazine ring plane makes an angle of 179.58 degrees (19) with CO-Cr-N bond axis. The four carbonyl groups are slightly bent away from pyrazine with the angle of 91.28 degrees (17) for C-s-Cr-N1 bond axis. The DFT calculations run out using the Gaussian 03 PC program show good agreement with the experimental results. The thermal properties of the complex were also investigated by differential thermal analysis and thermogravimetry techniques. (C) 2012 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipResearch Project Foundation of AIBUAbant Izzet Baysal University [2007.03.03.268]en_US
dc.description.sponsorshipThe financial support of the Research Project Foundation of AIBU grant no. 2007.03.03.268 is gratefully acknowledged. Mr. Hasan Can Yazici is also acknowledged for his help during the DFT calculations.en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1016/j.saa.2012.02.037
dc.identifier.endpage52en_US
dc.identifier.issn1386-1425
dc.identifier.pmid22465766
dc.identifier.scopus2-s2.0-84860114475
dc.identifier.scopusqualityQ1
dc.identifier.startpage47en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2012.02.037
dc.identifier.urihttps://hdl.handle.net/20.500.12587/5242
dc.identifier.volume93en_US
dc.identifier.wosWOS:000303956500006
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofSpectrochimica Acta Part A-Molecular And Biomolecular Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectChromiumen_US
dc.subject2-Methylpyrazineen_US
dc.subjectPentacarbonylen_US
dc.subjectDFTen_US
dc.subjectCrystal structureen_US
dc.subjectTGA/DTAen_US
dc.titleSynthesis, crystal structure, spectroscopic investigations, thermal behavior and DFT calculations of pentacarbonyl(2-methylpyrazine)chromium(0)en_US
dc.typeArticle

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