Relative Stability and Structure of Dihydro-1,2,4-triazines:  A Theoretical Study

1998 ◽  
Vol 63 (17) ◽  
pp. 5824-5830 ◽  
Author(s):  
József Nagy ◽  
József Nyitrai ◽  
István Vágó ◽  
Gábor I. Csonka
Keyword(s):  
Relative Stability ◽  
Theoretical Study

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

Theoretical study of the relative stability of isomeric forms of platinum carboxamide complexes

2003 ◽  
Vol 350 ◽  
pp. 245-251 ◽  
Author(s):  
Maxim L. Kuznetsov ◽  
Matti Haukka ◽  
Armando J.L. Pombeiro ◽  
Alexey A. Nazarov ◽  
Vadim Yu. Kukushkin
Keyword(s):  
Relative Stability ◽  
Theoretical Study

ChemInform Abstract: Relative Stability and Structure of Dihydro-1,2,4-triazines: A Theoretical Study.

ChemInform ◽  
2010 ◽  
Vol 30 (3) ◽  
pp. no-no
Author(s):  
J. NAGY ◽  
J. NYITRAI ◽  
I. VAGO ◽  
G. I. CSONKA
Keyword(s):  
Relative Stability ◽  
Theoretical Study

scholarly journals Energetic and Geometric Characteristics of Substituents, Part 3: The Case of NO2 and NH2 Groups in Their Mono-Substituted Derivatives of Six-Membered Heterocycles

Symmetry ◽  
2022 ◽  
Vol 14 (1) ◽  
pp. 145
Author(s):  
Paweł A. Wieczorkiewicz ◽  
Halina Szatylowicz ◽  
Tadeusz M. Krygowski
Keyword(s):  
Active Region ◽  
Electronic Properties ◽  
Electron Density ◽  
Relative Stability ◽  
Theoretical Study ◽  
Functional Materials ◽  
Electronic Interactions ◽  
Geometric Descriptors ◽  
Energy Of Interaction ◽  
Derivatives Of

Substituted heterocyclic arenes play important roles in biochemistry, catalysis, and in the design of functional materials. Exemplary six-membered heteroaromatic molecules, that differ from benzene by inclusion of one heteroatom, are pyridine, phosphorine, arsabenzene, and borabenzene. This theoretical study concerns the influence of the heteroatom present in these molecules on the properties of substituents of two types: electron-donating (ED) NH2 group and electron-accepting (EA) NO2 group, attached at the 2-, 3-, or 4-position. The effect is evaluated by the energy of interaction (Erel) between the substituent and the substituted system and electronic properties of the substituents described by the charge of the substituent active region (cSAR) index. In addition, several geometric descriptors of the substituent and heteroaromatic ring, as well as changes in the aromaticity, are considered. The latter are assessed using the Electron Density of Delocalized Bonds (EDDBs) property of delocalized π electrons. The obtained results show that the electronegativity (EN) of the heteroatom has a profound effect on the EA/ED properties of the substituents. This effect is also reflected in the geometry of studied molecules. The Erel parameter indicates that the relative stability of the molecules is highly related to the electronic interactions between the substituent and the heteroarene. This especially applies to the enhancement or weakening of π-resonance due to the EN of the heteroatom. Additionally, in the 2-heteroarene derivatives, specific through-space ortho interactions contribute to the heteroatom effects.

Theoretical study on the adsorption and relative stability of conformers of l-ascorbic acid on γ - alumina (100) surface

2017 ◽  
Vol 1147 ◽  
pp. 185-191 ◽  
Author(s):  
M. Mozaffari Majd ◽  
H.A. Dabbagh ◽  
H. Farrokhpour ◽  
A. Najafi Chermahini
Keyword(s):  
Ascorbic Acid ◽  
Relative Stability ◽  
Theoretical Study

Relative stability of a series of 1,2,3-triazolines. Theoretical study of substituent effects

2010 ◽  
Vol 956 (1-3) ◽  
pp. 33-37 ◽  
Author(s):  
Mohammed Hamadouche ◽  
Anouk Gaudel-Siri ◽  
Jean-Marc Pons ◽  
Douniazad El Abed
Keyword(s):  
Relative Stability ◽  
Theoretical Study ◽  
Substituent Effects
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