Electronic properties and Hirshfeld surface analysis of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate under pressure

2020 ◽  
Vol 24 ◽  
pp. 683-689
Author(s):  
B. Moses Abraham ◽  
G. Vaitheeswaran
Keyword(s):  
Electronic Properties ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis

scholarly journals Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

2019 ◽  
Vol 43 (9-10) ◽  
pp. 319-329 ◽  
Author(s):  
Rumyana Yankova ◽  
Milen Dimov ◽  
Krasimira Dobreva ◽  
Albena Stoyanova
Keyword(s):  
Electronic Properties ◽  
Surface Analysis ◽  
Density Functional ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Hirshfeld Surface Analysis ◽  
Frontier Molecular Orbital ◽  
Nucleophilic Attack ◽  
Hydrogen Atoms ◽  
Theoretical Approaches

The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface, natural bond orbital, and frontier molecular orbital analyses. It was established that the oxygen atom in the structure characterized the electrophilic reactivity; the positive regions are localized on the hydrogen atoms, which can be considered as possible sites for nucleophilic attack. A detailed analysis of the intermolecular interactions via Hirshfeld surface analysis and fingerprint plots revealed that the carvone structure is stabilized mainly by the formation of O. . .H/H. . .O hydrogen bonds. However, close contacts were established between C. . .H/H. . .C and H. . .H contacts.

Synthesis, Structural, Molecular Docking and Hirshfeld Surface Analysis of (2-((6-chloropyridin-3-yl)methoxy)-5 bromophenyl) (4-chlorophenyl) methanone

2018 ◽  
Vol 8 (2) ◽  
pp. 250-258
Author(s):  
B. N. Lakshminarayana ◽  
T. N. Mahadeva Prasad ◽  
N. R. Sreenatha ◽  
D. P. Ganesha ◽  
B. K. Manuprasad ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis
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