Influence of N-Oxide Introduction on the Stability of Nitrogen-Rich Heteroaromatic Rings: A Quantum Chemical Study

2016 ◽  
Vol 120 (47) ◽  
pp. 9446-9457 ◽  
Author(s):  
Jia Yuan ◽  
Xinping Long ◽  
Chaoyang Zhang
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
The Stability

A quantum chemical study on the stability of [3n]-allenophanes (n = 2–4)

2000 ◽  
Vol 2 (10) ◽  
pp. 2205-2210 ◽  
Author(s):  
Carsten Kind ◽  
Markus Reiher ◽  
Johannes Röder ◽  
Bernd A. Hess
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
The Stability

The stability of η2-H2borane complexes – a theoretical investigation

2014 ◽  
Vol 43 (36) ◽  
pp. 13571-13577 ◽  
Author(s):  
László Könczöl ◽  
Gábor Turczel ◽  
Tamás Szpisjak ◽  
Dénes Szieberth
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Nbo Analysis ◽  
Electronic Effects ◽  
Electronic Effects Of Substituents ◽  
New Type ◽  
The Stability ◽  
Mo Theory

A comprehensive quantum chemical study reveals the electronic structure and stability of novel η2-H2BR3complexes. The electronic effects of substituents are investigated using NBO analysis and MO theory. A new type of natural pentavalent borane compound is also presented.

Formation and thermodynamics of gaseous germanium and tin vanadates: a mass spectrometric and quantum chemical study

2015 ◽  
Vol 44 (21) ◽  
pp. 10014-10021 ◽  
Author(s):  
S. M. Shugurov ◽  
A. I. Panin ◽  
S. I. Lopatin ◽  
K. A. Emelyanova
Keyword(s):  
Mass Spectrometry ◽  
Quantum Chemical ◽  
Structural Parameters ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Mass Spectrometric ◽  
Knudsen Effusion ◽  
Quantum Chemical Investigation ◽  
Knudsen Effusion Mass Spectrometry ◽  
The Stability

The stability of gaseous GeV2O6and SnV2O6were confirmed by Knudsen effusion mass spectrometry. To obtain the structural parameters of these gaseous salts, a quantum chemical investigation of its molecular properties was undertaken.

scholarly journals QUANTUM CHEMICAL STUDY OF OXIDATION REACTIONS IN UNSATURATED HYDROCARBONS

2017 ◽  
Vol 60 (7) ◽  
pp. 14
Author(s):  
Anna A. Novikova ◽  
Mikhail E. Soloviev
Keyword(s):  
Double Bond ◽  
Thermodynamic Functions ◽  
Quantum Chemical ◽  
Hydrogen Abstraction ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Oxidation Reactions ◽  
Double Bonds ◽  
Unsaturated Hydrocarbons ◽  
The Stability

In this article quantum-chemical calculations using DFT B3LYP/cc-pvdz method was used for the investigation of changes in thermodynamic functions of reactions of oxidation of unsaturated hydrocarbons such as heptane and heptadiene as low-molecular models of hydrocarbon residues of lipids. The effect of the position of the reaction center relative to the double bonds and conformations of double bonds on reactivity of the compounds in reactions of hydrogen abstraction by the hydroxyl radical, dioxygen accession and chain propagation were analyzed. By comparison of changes in thermodynamic functions of reactions it was shown that hydrocarbons with cis- conformations of double bonds are characterized with higher reactivity in reactions of hydrogen abstraction but peroxi-radicals of these conformers are more stable. The changes in thermodynamic functions of reaction of hydrogen abstraction for diene according to the calculation are smaller comparing with olefins. This is due to the difference in the stability of the radicals formed. The stability of hydrocarbon radicals of dienes in comparison with olefins is explained by their planar structure with electron density of unpaired electron delocalized between five carbon atoms. The emergence of such pentadienil-type radicals is the cause of a higher oxidation of dienes compared with olefins. The analysis of molecular structures of peroxi-radicals of dienes shows that after accepting dioxygen by hydrocarbon radical the isomerization takes place. According calculations it is preferable for the dioxygen molecule not to join with the central carbon atom from which the hydrogen atom has been abstracted but to attack the double bond joining with C2 carbon atom. During the isomerization the double bond moves to the center of the molecule forming thus the conjugated pair with the other double bond. Comparison of thermodynamic functions of reaction for cis- and trans- isomers shows that cis-trans isomerization is possible during the dioxygen accession to the hydrocarbon radical. These results are in good agreement with the experimental data published earlier.Forcitation:Novikova A.A., Soloviev M.E. Quantum chemical study of oxidation reactions in unsaturated hydrocarbons. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2017. V. 60. N 7. P. 14-20.

Sign in / Sign up

Export Citation Format

Share Document