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

Celik, Derya
Morkan, Ayse Uztetik
Pentacarbonyl(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.


Synthesis, structural characterization, DFT calculations and Hirshfeld surface analysis of (R)-2-((S)-2((S)(-)hydroxy(ferrocenyl)methyl)aziridin-1yl)butan-1-ol
Sen, Betul; Sevincek, Resul; BEKSULTANOVA, Nurzhan; Doğan, Özdemir (2018-12-05)
The title compound, C17H23FeNO2 (2), has been synthesized and its crystal structure has been determined from single crystal X-ray diffraction study. Crystals are monoclinic, a = 6.3541 (5), b = 10.1934 (5), c = 12.6744 (8) angstrom, beta = 92.898 (6)degrees, space group P2(1), Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angle...
Preparation and thermal characterization of poly(2-vinylpyridine) copolymers coordinated to Cr nanoparticles
Öztürk, Yurdagül; Kayran, Ceyhan; Hacaloğlu, Jale (2015-06-01)
In this study, polystyrene-block-poly(2-vinylpyridine), PS-b-P2VP, polyisoprene-block-poly(2-vinylpyridne), PI-b-P2VP and poly(methyl metacrylate)-block-poly(2-vinylpyridine), PMMA-b-P2VP, coordinated to Cr metal were synthesized and characterized by Fourier transform infrared, transmission electron microscopy and direct pyrolysis mass spectrometry techniques. Both thermal degradation mechanism and thermal stability of P2VP blocks were affected by the coordination of Cr nanoparticles to nitrogen of pyridine...
Synthesis and spectroscopic characterization of group 6 pentacarbonyl(4-substituted pyridine)metal(0) complexes
Tuc, Cigdem; Morkan, Izzet Amour; Özkar, Saim (2007-09-01)
Carbonyl-metal (M:Cr, Mo, W) derivatives of 4-substituted pyridines [4-methylpyridine (4-mp), 4-tert-butylpyridine (4-tbp) and 4-dimethylaminopyridine (4-dmap)] where the metal center is bonded to the nitrogen atom of the substituted pyridine ring are described. The organometallic complexes, M(CO)(5)L, were synthesized by either the direct reaction of the metal hexacarbonyls or by the thermal substitution of M(CO)(5)(THF) with the pyridine ligands; 4-methylpyridine (1), 4-tert-butylpyridine (2), 4-dimethyla...
Development and characterization of layered Li(NixMnyCo1-x-y)O-2 cathode materials for lithium ion batteries
Piskin, Berke; Aydınol, Mehmet Kadri (Elsevier BV, 2016-06-22)
The structure of the layered Li(NixMnyCo1-x-y)O-2 in different amounts of x and y ranging between 0.2 and 0.6, have been synthesized and investigated by powder X-ray diffraction and electron microscopy techniques. In the current work spray pyrolysis was used to obtain spherical fine-sized morphology followed by heat treatment to obtain better electrochemical activity. The precursor powders were prepared using aqueous solution via spray pyrolysis. Synthesized samples were then heat treated at 850 degrees C. ...
Synthesis and Characterization of [Ir(1,5-Cyclooctadiene)(mu-H)](4): A Tetrametallic Ir4H4-Core, Coordinatively Unsaturated Cluster
Yih, Kuang-Hway; Hamdemir, Isil K.; Mondloch, Joseph E.; Bayram, Ercan; Özkar, Saim; Vasic, Relja; Frenkel, Anatoly I.; Anderson, Oren P.; Finke, Richard G. (2012-03-05)
Reported herein is the synthesis of the previously unknown [Ir(1,5-COD)(mu-H)](4) (where 1,5-COD = 1,5-cyclooctadiene), from commercially available [Ir(1,5-COD)Cl](2) and LiBEt3H in the presence of excess 1,5-COD in 78% initial, and 55% recrystallized, yield plus its unequivocal characterization via single-crystal X-ray diffraction (XRD), X-ray absorption fine structure (XAFS) spectroscopy, electrospray/atmospheric pressure chemical ionization mass spectrometry (ESI-MS), and UV-vis, IR, and nuclear magnetic...
Citation Formats
İ. MORKAN, D. Celik, A. U. Morkan, and K. GÜVEN, “Synthesis, crystal structure, spectroscopic investigations, thermal behavior and DFT calculations of pentacarbonyl(2-methylpyrazine)chromium(0),” SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, pp. 47–52, 2012, Accessed: 00, 2020. [Online]. Available: