scholarly journals The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation

2017 ◽  
Vol 25 (1) ◽  
pp. 9-14
Author(s):  
Andrey V. Tokar ◽  
Olga P. Chigvintseva
Keyword(s):  
Hydrogen Bonding ◽  
Structural Analysis ◽  
Quantum Chemical

scholarly journals The Quantum-Chemical and Spectral Criteria for Hydrogen Bonding Efficiency in Structural Analysis of Aramides

2021 ◽  
Vol 15 (1) ◽  
pp. 9-15
Author(s):  
Andrey Tokar ◽  
◽  
Olga Chigvintseva ◽  
Keyword(s):  
Composite Material ◽  
Hydrogen Bonding ◽  
Structural Analysis ◽  
Ab Initio ◽  
Spectral Data ◽  
Polymer Matrix ◽  
Quantum Chemical ◽  
Model Compound ◽  
Good Agreement

Some features of hydrogen bonding effects for the phenylon polymer matrix filled with a terlon fiber have been investigated at ab initio approximation. The results of calculations for isolated and dimerized structural forms of N-phenylbenzamide as a model compound are in good agreement with the spectral data for this composite material building.

Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes

1995 ◽  
Vol 60 (9) ◽  
pp. 1429-1434
Author(s):  
Martin Breza
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Potential Surface ◽  
Hydroxyl Group ◽  
Chemical Calculation ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Extremal Values ◽  
Jahn Teller Distortion

Using semiempirical CNDO-UHF method the adiabatic potential surface of 2[Cu(OH)6]4- complexes is investigated. The values of vibration and vibronic constants for Eg - (a1g + eg) vibronic interaction attain extremal values for the optimal O-H distance. The Jahn-Teller distortion decreases with increasing O-H distance. The discrepancy between experimentally observed elongated bipyramid of [Cu(OH)6]4- in Ba2[Cu(OH)6] and the compressed one obtained by quantum-chemical calculation is explainable by hydrogen bonding of the axial hydroxyl group.

Intra- and Intermolecular Hydrogen Bonding in 2-Phosphinylphenol:  A Quantum Chemical Study

1998 ◽  
Vol 102 (1) ◽  
pp. 274-279 ◽  
Author(s):  
Jack B. Levy ◽  
Ned H. Martin ◽  
István Hargittai ◽  
Magdolna Hargittai
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Intermolecular Hydrogen Bonding

Electrochemical aromatization of dihydroazines. Effect of chalcogenophosphoryl (CGP) substituents on anodic oxidation of 9-CGP-9,10-dihydroacridines

Synthesis ◽  
2021 ◽  
Author(s):  
Alexander Schepochkin ◽  
Oleg N. Chupakhin ◽  
Nadezhda Demina ◽  
Maxim Averkov ◽  
Tatyana Shimanovskaya ◽  
...  
Keyword(s):  
Cyclic Voltammetry ◽  
Structural Analysis ◽  
Quantum Chemical Calculations ◽  
Anodic Oxidation ◽  
Quantum Chemical ◽  
X Ray

The effect of chalcogenophosphoryl fragments on the anodic oxidation of 9-chalcogenophosphoryl-9,10-dihydroacridines was studied in detail. The data of X-ray structural analysis, quantum chemical calculations and cyclic voltammetry obtained for these compounds provide an explanation of the observed features. The direct electrochemical phosphorylation of acridine was first carried out successfully.

scholarly journals Quantum Chemical Characterization of Hydrogen Bonding Sites in Three 4-(4-Halo-Phenyl)-6-(Furan-2-yl) Pyrimidin-2-Amine Derivatives

2017 ◽  
Vol 05 (03) ◽  
pp. 91-102 ◽  
Author(s):  
Yafigui Traore ◽  
Kafoumba Bamba ◽  
Nahossé Ziao ◽  
Sopi Thomas Affi ◽  
Mamadou Guy-Richard Kone
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Chemical Characterization
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