Azoxy compounds and oxadiaziridines. An ab initio study of the ring closure reactions and the cis-trans isomerizations

1977 ◽  
Vol 81 (19) ◽  
pp. 1876-1882 ◽  
Author(s):  
Renzo Cimiraglia ◽  
Maurizio Persico ◽  
Jacopo Tomasi
Keyword(s):  
Ab Initio ◽  
Ring Closure ◽  
Ab Initio Study ◽  
Azoxy Compounds

Ab initio study of the influence of resonance stabilization on intramolecular ring closure reactions of hydrocarbon radicals

2016 ◽  
Vol 18 (12) ◽  
pp. 8437-8452 ◽  
Author(s):  
Kun Wang ◽  
Stephanie M. Villano ◽  
Anthony M. Dean
Keyword(s):  
Molecular Weight ◽  
Ab Initio ◽  
Low Energy ◽  
Ring Closure ◽  
Ab Initio Study ◽  
Cyclization Reactions ◽  
Weight Growth ◽  
Resonance Stabilization ◽  
Hydrocarbon Radicals ◽  
Intramolecular Ring

The cyclization reactions of dieneyl radicals provide a low energy route to the formation of molecular weight growth products.

Ab Initio Study of Switching Properties of Photochromic Dithienylethene Molecules

2006 ◽  
Vol 965 ◽  
Author(s):  
Anders Odell ◽  
Anna Delin
Keyword(s):  
Excited State ◽  
Total Energy ◽  
Ab Initio ◽  
Ring Closure ◽  
Ab Initio Study ◽  
Central Ring ◽  
Energy Calculations

ABSTRACTWe report an ab initio study of a photochromic dithienylethene derivative. The mechanisms for switching between open and closed conformations are investigated based on total energy calculations for the ground and excited state. An explanation for the central ring closure based on relaxation of the excited state is presented.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

2018 ◽  
Vol 124 (24) ◽  
pp. 245102 ◽  
Author(s):  
J. J. Gutiérrez Moreno ◽  
D. G. Papageorgiou ◽  
G. A. Evangelakis ◽  
Ch. E. Lekka
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Ab initio study of pentacene on Au(001) surface

2005 ◽  
Vol 589 (1-3) ◽  
pp. 8-18 ◽  
Author(s):  
Kyuho Lee ◽  
Jaejun Yu
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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