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Infrared Spectra of CHCN→M, M-η-(NC)-CH, CH-MNC Prepared by Reactions of Laser-Ablated Fe, Ru, and Pt Atoms with Acetonitrile in Excess Argon.
Inorg Chem
December 2019
Department of Chemistry , University of Virginia, P.O. Box 400319, Charlottesville , Virginia 22904-4319 , United States.
Reactions of laser-ablated Fe, Ru, and Pt atoms with acetonitrile have been carried out in excess argon, and the products identified in the matrix spectra. CHCN→Fe and Fe-η-(NC)-CH observed in the original deposition spectra converted to CH-FeNC on uv irradiation. CHCN→Ru, the only product detected in the Ru system, dissociated on uv irradiation, but was partly reproduced on subsequent visible irradiation and annealing.
View Article and Find Full Text PDFDinuclear Metal-Mediated Homo Base Pairs with Metallophilic Interactions: Theoretical Studies of GM (M = Cu, Ag, and Au) Ions.
Sci Rep
November 2017
Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.
Dinuclear metal-mediated homo base pairs are interesting clusters with highly symmetric structures and significant stabilities. The geometric and electronic structures of GM (G = Guanine, M = Cu, Ag or Au) cluster ions were studied with quantum chemical calculations. The lowest-energy isomers of GM cluster ions have C symmetries with an approximately antiparallel alignment of two sets of N-M∙∙∙O groups being formed in the planar structures.
View Article and Find Full Text PDFCharacterization of Iron-Imido Species Relevant for N-Group Transfer Chemistry.
J Am Chem Soc
February 2016
Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, United States.
A sterically accessible tert-butyl-substituted dipyrrinato di-iron(II) complex [((tBu)L)FeCl]2 possessing two bridging chloride atoms was synthesized from the previously reported solvento adduct. Upon treatment with aryl azides, the formation of high-spin Fe(III) species was confirmed by (57)Fe Mössbauer spectroscopy. Crystallographic characterization revealed two possible oxidation products: (1) a terminal iron iminyl from aryl azides bearing ortho isopropyl substituents, ((tBu)L)FeCl((•)NC6H3-2,6-(i)Pr2); or (2) a bridging di-iron imido arising from reaction with 3,5-bis(trifluoromethyl)aryl azide, [((tBu)L)FeCl]2(μ-NC6H3-3,5-(CF3)2).
View Article and Find Full Text PDFDesign and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity.
J Mol Model
July 2012
Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China.
The heats of formation (HOFs), electronic structures, energetic properties, and thermal stabilities of a series of energetic bridged di-1,3,5-triazine derivatives with different substituents and linkages were studied using density functional theory. It was found that the groups -N(3) and -N=N- are effective structural units for improving the HOF values of the di-1,3,5-triazine derivatives. The effects of the substituents on the HOMO-LUMO gap combine with those of the bridge groups.
View Article and Find Full Text PDFComputational study of energetic nitrogen-rich derivatives of 1,1'- and 5,5'-bridged ditetrazoles.
J Comput Chem
July 2011
Institute for Computation in Molecular and Materials Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China.
Density functional theory method was used to study the heats of formation (HOFs), electronic structure, energetic properties, and thermal stability for a series of bridged ditetrazole derivatives with different linkages and substituent groups. The results show that the -N3 group and azo bridge (-N=N-) play a very important role in increasing the HOF values of the ditetrazole derivatives. The effects of the substituents on the HOMO-LUMO gap are combined with those of the bridge groups.
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