Studying the Role of C═O···C═O, C═O···N–O, and N–O···N–O Dipole–Dipole Interactions in the Crystal Packing of 4-Nitrobenzoic Acid and 3,3′-Dinitrobenzophenone Polymorphs: An Experimental Charge Density Study

2015 ◽  
Vol 15 (7) ◽  
pp. 3280-3292 ◽  
Author(s):  
Tejender S. Thakur ◽  
Shiv Shankar Singh
Keyword(s):  
Charge Density ◽  
Crystal Packing ◽  
Nitrobenzoic Acid ◽  
Dipole Interactions ◽  
Density Study ◽  
Experimental Charge Density

Experimental Charge Density Study of a Silylone

2014 ◽  
Vol 53 (10) ◽  
pp. 2766-2770 ◽  
Author(s):  
Benedikt Niepötter ◽  
Regine Herbst-Irmer ◽  
Daniel Kratzert ◽  
Prinson P. Samuel ◽  
Kartik Chandra Mondal ◽  
...  
Keyword(s):  
Charge Density ◽  
Density Study ◽  
Experimental Charge Density

An experimental charge density study of aliphatic dicarboxylic acids

2000 ◽  
Vol 521 (1-3) ◽  
pp. 97-106 ◽  
Author(s):  
R. Srinivasa Gopalan ◽  
P. Kumaradhas ◽  
G.U. Kulkarni ◽  
C.N.R. Rao
Keyword(s):  
Charge Density ◽  
Dicarboxylic Acids ◽  
Aliphatic Dicarboxylic Acids ◽  
Density Study ◽  
Experimental Charge Density

scholarly journals Experimental charge density study and topological properties of Fidarestat

2007 ◽  
Vol 63 (a1) ◽  
pp. s28-s28
Author(s):  
El-E. Bendeif ◽  
C. Jelsch ◽  
B. Guillot ◽  
C. Lecomte ◽  
W. Morgenroth
Keyword(s):  
Charge Density ◽  
Topological Properties ◽  
Density Study ◽  
Experimental Charge Density

Experimental charge density in the transition metal complex Mn2(CO)10: a comparative study

2003 ◽  
Vol 59 (2) ◽  
pp. 234-247 ◽  
Author(s):  
Louis J. Farrugia ◽  
Paul R. Mallinson ◽  
Brian Stewart
Keyword(s):  
Charge Density ◽  
Transition Metal Complex ◽  
Topological Analysis ◽  
Atoms In Molecules ◽  
Topological Properties ◽  
B3lyp Level ◽  
Metal Metal ◽  
Density Study ◽  
Experimental Charge Density ◽  
Metal Ligand

An accurate experimental charge density study at 100 K of Mn2(CO)10 [bis(pentacarbonylmanganese)(Mn—Mn)] has been undertaken. A comparison with previously reported structural determinations reveals no evidence for significant Mn—Mn bond lengthening between 100 and 296 K. The nature of the metal–metal and metal–ligand atom interactions has been studied by topological analysis using the Atoms in Molecules (AIM) approach of Bader [(1990), Atoms in Molecules: a Quantum Theory.Oxford: Clarendon Press]. An analysis of the density ρ(r), the Laplacian of the density ∇2ρ(r b ) and the total energy densities H(r b ) at the bond critical points is used to classify all the chemical bonds as covalent in nature. The results are compared qualitatively and quantitatively with previous charge density studies on this molecule and DFT calculations at the 6-311+G* B3LYP level. The topological properties of the theoretical and experimental densities are in close agreement.

ChemInform Abstract: Experimental Charge Density Study of 1,3-Dithietane 1,1,3,3-Tetraoxide, (CH2SO2)2

ChemInform ◽  
1988 ◽  
Vol 19 (20) ◽  
Author(s):  
Y. WANG ◽  
L. W. GUO ◽  
H. C. LIN ◽  
C. T. KAO ◽  
C. J. TSAI ◽  
...  
Keyword(s):  
Charge Density ◽  
Density Study ◽  
Experimental Charge Density

An experimental charge density study of mesulergine hydrochloride, a dopamine agonist

2005 ◽  
Vol 35 (1) ◽  
pp. 13-22 ◽  
Author(s):  
Naijue Zhu ◽  
Cheryl L. Klein Stevens ◽  
Edwin D. Stevens
Keyword(s):  
Charge Density ◽  
Dopamine Agonist ◽  
Density Study ◽  
Experimental Charge Density
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