scholarly journals Effect of Substituents on the Stability of Sulfur-Centered Radicals

2016 ◽  
Vol 120 (37) ◽  
pp. 7398-7403 ◽  
Author(s):  
Isa Degirmenci ◽  
Michelle L. Coote
Keyword(s):  
Effect Of Substituents ◽  
The Stability

The effect of substituents on the stability of triply bonded galliumantimony molecules: a new target for synthesis

2017 ◽  
Vol 46 (6) ◽  
pp. 1848-1856 ◽  
Author(s):  
Jia-Syun Lu ◽  
Ming-Chung Yang ◽  
Ming-Der Su
Keyword(s):  
Computational Results ◽  
Effect Of Substituents ◽  
Stabilizing Effect ◽  
The Stability

The M06-2X, B3PW91 and B3LYP computational results show that, from the kinetic viewpoint, only bulkier substituents have a significant stabilizing effect on the triply bonded RGaSbR compounds.

scholarly journals A Study effect of Substituents X on Methylenecyclopentane and 1- Methylcyclopentene System

2018 ◽  
Vol 1 (1) ◽  
pp. 38-44
Author(s):  
Ghassab Al-Mazaideh
Keyword(s):  
Free Energy ◽  
Dft Calculations ◽  
Gibbs Free Energy ◽  
Free Energy Calculations ◽  
Relative Stabilities ◽  
Energy Calculations ◽  
Effect Of Substituents ◽  
Orbital Energies ◽  
The Stability ◽  
Homo Lumo

In this study, the geometry optimizations, orbital energies (HOMO-LUMO) and relative stabilities of methylene cyclopentane and 1-methylcyclopentene were investigated by DFT calculations. 1-methylcyclopentene was found to be more stable than methylene cyclopentane isomer with enthalpy value H=18.518 kJ/mol. Also, the effect of substituents X (F, OH, CH3, NH2, CN, NO2, CHO and CF3) also studied on the relative stabilities of these two tautomers. The results showed that the stability of both isomers is increased by all substitutes. Gibbs free energy calculations have been used to find the effect of substituents X on the system.

scholarly journals A computational study to determine whether substituents make E13nitrogen (E13 = B, Al, Ga, In, and Tl) triple bonds synthetically accessible

RSC Advances ◽  
2019 ◽  
Vol 9 (22) ◽  
pp. 12195-12208 ◽  
Author(s):  
Shi-Lin Zhang ◽  
Ming-Chung Yang ◽  
Ming-Der Su
Keyword(s):  
Computational Study ◽  
Effect Of Substituents ◽  
Triple Bonds ◽  
The Stability

This study theoretically determines the effect of substituents on the stability of the triple-bonded L–E13N–L (E13 = B, Al, Ga, In, and Tl) compound using the M06-2X/Def2-TZVP, B3PW91/Def2-TZVP, and B3LYP/LANL2DZ+dp levels of theory.

The chemical and photochemical properties of some 1,3-Diphenyl-2-pyrazolines

1974 ◽  
Vol 27 (10) ◽  
pp. 2267 ◽  
Author(s):  
NA Evans ◽  
DE Rivett ◽  
JFK Wilshire
Keyword(s):  
Singlet Oxygen ◽  
Photochemical Reaction ◽  
Heterocyclic Ring ◽  
Photo Oxidation ◽  
Effect Of Substituents ◽  
Effect Of Solvent ◽  
Fluorescence Efficiency ◽  
Photochemical Properties ◽  
The Stability

The effect of solvent and structure on the stability to light of a series of 1,3-diphenyl-2-pyrazolines has been studied. The major photochemical reaction observed is dehydrogenation to the corresponding 1,3-diphenylpyrazole unless the 5-position is disubstituted when, as in the case of 1,3,5,5-tetraphenyl-2- pyrazoline, photo-oxidation, with either retention or destruction of the heterocyclic ring, occurs. Evidence is presented that singlet oxygen may be involved in the photodehydrogenation of 1,3- diphenyl-2-pyrazoline. The observation that the presence of bulky groups in both the 4- and 5-positions improved both the fluorescence efficiency and the stability to light of the 1,3-diphenyl-2-pyrazoline molecule may have significance for the design of pyrazoline whitening agents. Dehydrogenation of the same series of pyrazolines with chloranil has been studied in order to determine the effect of substituents on the yield of pyrazole.

Effect of substituents with different valences on antiferroelectric stability of antiferroelectric lead zirconate ceramics

1999 ◽  
Vol 14 (11) ◽  
pp. 4251-4258 ◽  
Author(s):  
Qi Tan ◽  
Z. Xu ◽  
Dwight Viehland
Keyword(s):  
Electron Diffraction ◽  
Phase Stability ◽  
Dielectric Spectroscopy ◽  
Ferroelectric Phase ◽  
Lead Zirconate ◽  
Phase Region ◽  
Effect Of Substituents ◽  
Antiferroelectric Phase ◽  
Ionic Size ◽  
The Stability

The effect of lower valent substituents on the stability of the antiferroelectric phase of lead zirconate was studied by dielectric spectroscopy, Sawyer–Tower polarization methods, and electron diffraction techniques. The stability of an intermediate ferroelectric phase region was found to be enhanced with increasing lower valent substitution concentration. The influences of substituents of different ionic size and valence on the stabilization of the intermediate ferroelectric phase were differentiated. In general, lower valent substituents, such as K+ and Fe3+ affected antiferroelectric phase stability more significantly than higher valent ones.

The effect of substituents on triply bonded boronantimony molecules: a theoretical approach

2017 ◽  
Vol 19 (11) ◽  
pp. 8026-8033 ◽  
Author(s):  
Jia-Syun Lu ◽  
Ming-Chung Yang ◽  
Ming-Der Su
Keyword(s):  
Theoretical Approach ◽  
Theoretical Calculations ◽  
Decisive Role ◽  
Effect Of Substituents ◽  
Stabilizing Effect ◽  
Theoretical Evidence ◽  
The Stability

Theoretical calculations using the M06-2X, B3PW91 and B3LYP levels of theory demonstrate that the attached substituents (R) play a decisive role in determining the stability of triply bonded RBSbR molecules. Theoretical evidence shows that, from the kinetic viewpoint, only bulkier substituents have a significant stabilizing effect on the formation of the triply bonded RBSbR compounds.

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