A Theoretical Study of Stationary Structures for the Addition of Azide Anion to Tetrofuranosides: Modeling the Kinetic and Thermodynamic Controls by Solvent Effects

1994 ◽  
Vol 98 (28) ◽  
pp. 6955-6960 ◽  
Author(s):  
J. Andres ◽  
S. Bohm ◽  
V. Moliner ◽  
E. Silla ◽  
I. Tunon
Keyword(s):  
Solvent Effects ◽  
Theoretical Study ◽  
Azide Anion

Theoretical study of solvent effects on the decomposition of formic acid over a Co(111) surface

2017 ◽  
Vol 42 (39) ◽  
pp. 24726-24736 ◽  
Author(s):  
Xinbao Li ◽  
Yingying Zhu ◽  
Geng Chen ◽  
Guohua Yang ◽  
Zan Wu ◽  
...  
Keyword(s):  
Formic Acid ◽  
Solvent Effects ◽  
Theoretical Study

Solvent effects on the geometry, electronic structure, and bonding style of Zn(N 5 ) 2 : A theoretical study

2019 ◽  
Vol 67 (2) ◽  
pp. 235-241 ◽  
Author(s):  
Zhiyuan Ding ◽  
Pin Gao ◽  
Ming Lu ◽  
Guixiang Wang ◽  
Xuedong Gong
Keyword(s):  
Electronic Structure ◽  
Solvent Effects ◽  
Theoretical Study ◽  
Structure And Bonding

Theoretical Study of Solvent Effects on the Helical Inversion of ortho-Phenylene Derivatives

2018 ◽  
Vol 47 (4) ◽  
pp. 487-489 ◽  
Author(s):  
Azusa Muraoka ◽  
Hirone Kiwaki
Keyword(s):  
Solvent Effects ◽  
Theoretical Study

A direct experimental and theoretical study of solvent effects on the equilibrium between trans cis and trans trans 1,2-dibromo-4-t-butylcyclohexane

1981 ◽  
Vol 22 (51) ◽  
pp. 5183-5186 ◽  
Author(s):  
Michael H. Abraham ◽  
Luigi E. Xodo ◽  
Raymond J. Abraham ◽  
Michael J. Cook
Keyword(s):  
Solvent Effects ◽  
Theoretical Study ◽  
Cis And Trans

A theoretical study of the solvent effects in ethylene oxide: Hydrofluoric acid complex using continuum and new discrete models

2007 ◽  
Vol 802 (1-3) ◽  
pp. 91-97 ◽  
Author(s):  
B.G. Oliveira ◽  
R.C.M.U. Araújo ◽  
A.B. Carvalho ◽  
M.N. Ramos ◽  
M.Z. Hernandes ◽  
...  
Keyword(s):  
Ethylene Oxide ◽  
Solvent Effects ◽  
Hydrofluoric Acid ◽  
Theoretical Study ◽  
Discrete Models ◽  
Acid Complex

The vibrational spectroscopy of the coordinated azide anion; a theoretical study

2016 ◽  
Vol 18 (1) ◽  
pp. 414-425 ◽  
Author(s):  
Eliano Diana ◽  
Karl Gatterer ◽  
Sidney F. A. Kettle
Keyword(s):  
Group Theory ◽  
Vibrational Spectroscopy ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
Model Systems ◽  
Related Model ◽  
Azide Anion ◽  
Charge Distributions

DFT has been used to model azide complexes and related model systems, in order to provide an understanding of azide vibrational spectra. The spectra are controlled by the charge distributions and the metal involved. This means that a group theory-based approach will seldom enable an interpretation, even though the azide groups are commonly vibrationally coupled.

Theoretical study of solvent effects on the conformational equilibrium and electronic spectra of 2,2′-bipyridine derivatives

2007 ◽  
Vol 811 (1-3) ◽  
pp. 169-174 ◽  
Author(s):  
Catherine Blanchet-Boiteux ◽  
Pascale Friant-Michel ◽  
Alain Marsura ◽  
Jean-Bernard Regnouf-de-Vains ◽  
Manuel F. Ruiz-López
Keyword(s):  
Solvent Effects ◽  
Electronic Spectra ◽  
Conformational Equilibrium ◽  
Theoretical Study
Sign in / Sign up

Export Citation Format

Share Document