An Experimental and Theoretical Study on Bicyclo-3,4-Dihydropyrimidinone Derivative: Synthesis and DFT Calculation [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 We report here an efficient and green method for fused Biginelli condensation reaction of aldehydes, cyclopentanone, and urea catalyzed by nano ZrO2-SO3H under solvent-free conditions.
Noshin Seif +3 more
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Energies, 2020 Gibbs free energies, based on DFT (Density Functional Theory) calculations, prove that enaminone (2-(anilinemethylidene)cyclohexane-1,3-dione) and ketamine (2-[(phenylimino)-methyl]cyclohexane-1,3-dione) are the most and least stable tautomeric forms of ...
Robert Dobosz +2 more
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IUCrJ, 2020 Radiation-induced damage to protein crystals during X-ray diffraction data collection is a major impediment to obtaining accurate structural information on macromolecules.
Rajasri Bhattacharyya +4 more
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Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO) [PDF]
Journal of the Serbian Chemical Society, 2009 The character of the NH ...X- (X- = H, F, Cl, CN, NC or NCO) interactions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level.
Ghiasi Reza
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Interaction of Crizotinib (as an anti lung cancer drug) on Pure, Boron-Doped, and Carboxylated C60 Fullerene: Based on Density Functional Theory [PDF]
Journal of Water and Environmental Nanotechnology, 2020 Notwithstanding the enormous benefit of crizotinib, as anti lung cancer, severe toxicity as side effects are the main problem for this drug. In this research, the interaction of crizotinib over NH2 agent with C60 fullerene, boron-doped fullerene (C59B ...
Ashrafsadat Ghasemi +2 more
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Inconsistencies of Gaussian's "NBO 3.1" Module With Authentic Natural Population Analysis. [PDF]
J Comput ChemErroneous NPA atomic charge values from Gaussian 16's “NBO 3.1” module (red) are replaced by proper {QHg} NPA values (yellow) in rhombohedral Hg13 unit cell model of superconducting mercury. ABSTRACT We provide illustrative examples of the discrepancies between “NBO analysis results” as obtained from Gaussian‐16's proprietary NBO 3.1 module versus the ...
Weinhold F.
europepmc +2 more sources
First principles study of a sodium borosilicate glass-former II: The glass state [PDF]
, 2014 We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to the presence ...
Ispas, Simona +2 more
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Synthesis, Characterisation, Crystal Structure, DFT, and Hirshfeld Surface Study of a Slightly Distorted Tetrahedral Zn(II) Complex Based on Triphenylphosphanol [PDF]
Iranian Journal of Chemistry & Chemical EngineeringAn intriguing novel complex, [ZnCl2(Ph3POH)2], containing two equivalents of triphenylphosphanol (Ph3POH), was synthesized by reacting anhydrous ZnCl2 with triphenylphosphine in methanol, yielding a dichlorobis(triphenylphosphanol)-zinc(II) complex with ...
Karwan Ali, Nabil Fakhre, Salim Saber
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Novel 1-(4-chlorophenyl)-3-(2-ethoxyphenyl)triazene ligand: Synthesis, X-ray crystallographic studies, spectroscopic characterization and DFT calculations [PDF]
Chemical Review and Letters, 2019 In the present work, a combined theoretical and experimental investigation on the properties of 1-(4-chlorophenyl)-3-(2-ethoxyphenyl)triazene is reported.
Fatemeh Valinia +2 more
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Electron trapping at point defects on hydroxylated silica surfaces [PDF]
, 2007 The origin of electron trapping and negative charging of hydroxylated silica surfaces is predicted based on accurate quantum-mechanical calculations. The calculated electron affinities of the two dominant neutral paramagnetic defects, the nonbridging ...
Giordano, L +3 more
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