X-ray Diffraction and Ab Initio Quantum-Chemical Study of the Charge Density in the Crystals of Meisenheimer ComplexesDerivatives of 2,4,6-Trinitrobenzene and 5,7-Dinitroquinoline

2002 ◽  
Vol 106 (35) ◽  
pp. 8109-8116 ◽  
Author(s):  
Oleg Ya. Borbulevych ◽  
Oleg V. Shishkin ◽  
Mikhail Yu. Antipin
Keyword(s):  
Charge Density ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray Diffraction ◽  
X Ray

X-ray diffraction and quantum-chemical study of 3-(1,3-dioxolan-2-yl)-4,6-dinitrobenzo[d]isoxazole

2003 ◽  
Vol 52 (10) ◽  
pp. 2095-2099 ◽  
Author(s):  
A. A. Korlyukov ◽  
A. M. Starosotnikov ◽  
K. A. Lyssenko ◽  
S. A. Shevelev ◽  
M. Yu. Antipin
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray Diffraction ◽  
X Ray

X-ray diffraction, magnetochemical, and quantum chemical study of the structure and properties of binuclear copper(II) complexes

2012 ◽  
Vol 82 (11) ◽  
pp. 1770-1776 ◽  
Author(s):  
S. A. Nikolaevskii ◽  
A. S. Burlov ◽  
A. S. Bogomyakov ◽  
V. G. Vlasenko ◽  
D. A. Garnovskiy ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Structure And Properties ◽  
X Ray Diffraction ◽  
Binuclear Copper ◽  
X Ray

Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study

Pteridines ◽  
1998 ◽  
Vol 9 (2) ◽  
pp. 85-90 ◽  
Author(s):  
Gilbert Reibnegger ◽  
Renate Horejsi ◽  
Karl Oettl ◽  
Walter Mlekusch
Keyword(s):  
Charge Density ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Characteristics ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Hartree Fock

SummaryAb initio quantum chemical computations at the Hartree-Fock 6-31g** level of theory were performed on pterin, 7,8-dihydropterin and 5,6,7,8 -tetrahydropterin. The resulting electronic charge density functions and the electrostatic potential functions of the molecules are visualized by graphical software. The results demonstrate the profound changes in electronic properties among these structurally closely related compounds. Our contribution may serve as a basis for deeper insight into the molecular characteristics, also of other chemically or biologically important pterin derivatives of different oxidation state.

Invariant and Variable Supramolecular Self-Assembly in 6-Substituted Uracil Derivatives: Insights from X-ray Structures and Quantum Chemical Study

2021 ◽  
Author(s):  
Lamya H. Al-Wahaibi ◽  
Sai Ramya Sree Bysani ◽  
Samar S. Tawfik ◽  
Mohammed S. M. Abdelbaky ◽  
Santiago Garcia-Granda ◽  
...  
Keyword(s):  
Self Assembly ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray ◽  
Uracil Derivatives

Electron capture phosphoranyl radicals in x‐irradiated diphosphine disulfides. A single crystal ESR and ab initio quantum chemical study

1986 ◽  
Vol 84 (7) ◽  
pp. 3694-3708 ◽  
Author(s):  
René A. J. Janssen ◽  
Max H. W. Sonnemans ◽  
Henk M. Buck
Keyword(s):  
Single Crystal ◽  
Ab Initio ◽  
Electron Capture ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

ChemInform Abstract: Oxidation of 1-Hydrazino-3,3-dimethyl-3,4-dihydroisoquinoline. X-Ray, Spectroscopic and Quantum Chemical Study of 3,3-Dimethyl-3,4- dihydroisocarbostryryl Azine Structure.

ChemInform ◽  
2010 ◽  
Vol 27 (22) ◽  
pp. no-no
Author(s):  
V. I. SOKOL ◽  
M. A. RYABOV ◽  
N. YU. MERKUR'EVA ◽  
V. V. DAVYDOV ◽  
YU. V. SHKLYAEV ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray
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