Computational Investigation of the Photochemical Reaction Path of Some Synthesized and Experimentally Analyzed Small-Chain Conjugated Nitrones

2016 ◽  
Vol 120 (3) ◽  
pp. 396-406 ◽  
Author(s):  
Praveen Saini ◽  
Mainak Banerjee ◽  
Anjan Chattopadhyay
Keyword(s):  
Photochemical Reaction ◽  
Reaction Path ◽  
Computational Investigation ◽  
Small Chain

scholarly journals Structure of the Photochemical Reaction Path Populated via Promotion of CF2I2into Its First Excited State

2009 ◽  
Vol 113 (40) ◽  
pp. 10767-10771 ◽  
Author(s):  
Patrick Z. El-Khoury ◽  
Alexander N. Tarnovsky ◽  
Igor Schapiro ◽  
Mikhail N. Ryazantsev ◽  
Massimo Olivucci
Keyword(s):  
Excited State ◽  
Photochemical Reaction ◽  
Reaction Path ◽  
First Excited State

Computational Investigation of Photochemical Reaction Mechanisms

ChemInform ◽  
2006 ◽  
Vol 37 (34) ◽  
Author(s):  
Lluis Blancafort ◽  
Francois Ogliaro ◽  
Massimo Olivucci ◽  
Michael A. Robb ◽  
Michael J. Bearpark ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Photochemical Reaction ◽  
Computational Investigation

scholarly journals Mapping the Complete Reaction Path of a Complex Photochemical Reaction

2018 ◽  
Vol 120 (18) ◽  
Author(s):  
Adam D. Smith ◽  
Emily M. Warne ◽  
Darren Bellshaw ◽  
Daniel A. Horke ◽  
Maria Tudorovskya ◽  
...  
Keyword(s):  
Photochemical Reaction ◽  
Reaction Path ◽  
Complete Reaction

Computational Investigation of Photochemical Reaction Mechanisms

2005 ◽  
pp. 31-110 ◽  
Author(s):  
Massimo Olivucci ◽  
Llu√çS Blancafort ◽  
Adalgisa Sinicropi ◽  
Fran√áOis Ogliaro ◽  
Michael Bearpark ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Photochemical Reaction ◽  
Computational Investigation

scholarly journals Structural Transformations in Crystals Induced by Radiation and Pressure. Part 10. The Crystallographic Picture of Photochemical Behaviour of bi(anthracene-9,10-dimethylene) under High Pressure

Crystals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1031
Author(s):  
Julia Bąkowicz ◽  
Ilona Turowska-Tyrk
Keyword(s):  
High Pressure ◽  
Intermolecular Interactions ◽  
Photochemical Reaction ◽  
Molecular Orientation ◽  
Reaction Path ◽  
Structural Transformations ◽  
Initial Increase ◽  
Ambient Conditions ◽  
Photochemical Behaviour ◽  
Pressure Part

The results of the monitoring of the [4 + 4] photocycloaddition reaction path in single crystals of bi(anthracene-9,10-dimethylene) at high pressure are presented. The crystal structures for several steps of the phototransformation at 0.3 GPa and 1.0 GPa were determined and analysed. The applied high pressure did not halt the photochemical reaction and almost 100% of the product molecules were obtained, although the reaction was very slowly reversible similarly to that of ambient conditions. During the crystal phototransformation the intramolecular geometry, molecular orientation and intermolecular interactions of the reactant changed more and more towards the values observed for the product. The initial increase in the unit cell volume brought about by the photochemical reaction was diminished by high pressure. High pressure itself did not significantly influence the intramolecular geometry of the reactant and product molecules, but it influenced the intermolecular interactions.

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