Crystallographic and spectroscopic studies as well as DFT quantum chemical calculations of hydrazo-bond conformation in 4,4′-dimethyl-3,3′,5,5′-tetranitro-2,2-hydrazobipyridine
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.07.040
Abstract: Abstract The crystal and molecular structures of 4,4′-dimethyl-3,3′,5,5′-tetranitro-2,2′-hydrazobipyridine have been determined by X-ray diffraction studies and DFT quantum chemical calculations. The 6-311G (2d, 2p) basis set with the B3LYP functional has been used to discuss… read more here.
Keywords: dimethyl tetranitro; tetranitro hydrazobipyridine; quantum chemical; dft quantum ... See more keywords
DFT Quantum-Chemical Calculation of the Molecular Structures of (5665)Macrotetracyclic Chelates in the M(II)—4,5-Diaminoacridone—2-[(2-Formylphenyl)amino]benzenecarbaldehyde Systems (M = Mn, Fe, Co, Ni, Cu, Zn)
Sign Up to like & getrecommendations! Published in 2019 at "Russian Journal of Inorganic Chemistry"
DOI: 10.1134/s0036023619020141
Abstract: The geometries of (5665)macrotetracyclic Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes with the NNNN-coordination of the chelant donor sites and the MN4 chelate core, which can be formed through template processes in the M(n)-2-[(2-formylphenyl)amino]benzenecarbaldehyde-4,5-diaminoacridone… read more here.
Keywords: amino benzenecarbaldehyde; dft quantum; diaminoacridone; 5665 macrotetracyclic ... See more keywords
Preamble from the Guest Editor of Special Issue “DFT Quantum-Chemical Calculation of Metal Clusters”
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DOI: 10.3390/molecules26020442
Abstract: As known, the concept of "cluster" is collective and includes substances that are quite diverse in composition and chemical structure [...]. read more here.
Keywords: guest editor; dft quantum; editor special; preamble guest ... See more keywords