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Magnetic couplings mediated through the non-covalent interactions
(Pergamon-Elsevier Science Ltd, Oxford, 2012)
Density functional theory (DFT), broken symmetry (BS) approach, was applied in order to determine the mechanism of couplings through the non-covalent interactions for the series of coordination compounds bridged by strong ...
C-H center dot center dot center dot pi interactions in the metal-porphyrin complexes with chelate ring as the H acceptor
(Elsevier Science Inc, New York, 2004)
Specific C-H(...)pi interactions with the pi-system of porphyrinato chelate ring were found in crystal structures of transition metal complexes from the Cambridge Structural Database and statistical analysis of geometrical ...
Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?
(Pergamon-Elsevier Science Ltd, Oxford, 2012)
The aromatic/antiaromatic behavior of the Jahn-Teller UT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic ...
Mechanistic investigation and DFT calculation of the new reaction between S-methylisothiosemicarbazide and methyl acetoacetate
(Springer/Plenum Publishers, New York, 2013)
A study on the synthesis and mechanistical aspects of formation of 3-methyl-5-oxo-3-pyrazolin-1-carboxamide (MOPC) starting from S-methylisothiosemicarbazide hydrogen iodide and methyl acetoacetate was performed. In the ...
Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study
(Springer/Plenum Publishers, New York, 2014)
The tautomeric equilibria between 2-pyridone and 2-hydroxypyridine forms of methoxy, chloro, and nitro derivatives of 3-cyano-4-(2-, 3-, and 4-substituted phenyl)-6-phenyl-2(1H)-pyridones were evaluated from UV/Vis spectral ...
Computational study of protein secondary structure elements: Ramachandran plots revisited
(Elsevier Science Inc, New York, 2014)
Potential energy surface (PES) were built for nineteen amino acids using density functional theory (PW91 and DFT M062X/6-311**). Examining the energy as a function of the phi/psi dihedral angles in the allowed regions of ...
Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study
(Pergamon-Elsevier Science Ltd, Oxford, 2015)
The state of the tautomeric equilibria of 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles, 2-PY/6-PY, was evaluated using experimental and theoretical methodology. The ...
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model
(Journal of Computational Chemistry, 2019)
In this work, we explore the applicability and limitations of the current third order density functional tight binding (DFTB3) formalism for treating transition metal ions using nickel as an example. To be consistent with ...
Strong Stacking Between Organic and Organometallic Molecules as the Key for Material Design
(Wiley-Blackwell, Malden, 2015)
Very attractive properties of organic-inorganic materials consisting of planar molecules, namely magnetism, conductivity. non-linear optics and catalysis. are highly dependent on the stacking interactions. Metal-chelate ...
Carbon-hydrogen bond activation by a titanium neopentylidene complex
(Taylor & Francis Ltd, Abingdon, 2016)
The titanium neopentylidene complex (PNP)Ti=(CHBu)-Bu-t((CH2Bu)-Bu-t), PNP=N[2-(PPr2)-Pr-i-4-methylphenyl](2)(-), can activate both sp(2) and sp(3) C-H bonds under mild conditions. In this work, we studied the reaction ...