scholarly journals DFT Study To Explore the Importance of Ring Size and Effect of Solvents on the Keto–Enol Tautomerization Process of α- and β-Cyclodiones

ACS Omega ◽  
2018 ◽  
Vol 3 (7) ◽  
pp. 8429-8439 ◽  
Author(s):  
Kalyanashis Jana ◽  
Bishwajit Ganguly
Keyword(s):  
Dft Study ◽  
Ring Size ◽  
Effect Of Solvents

scholarly journals Effect of ring rize on photoisomerization properties of stiff stilbene macrocycles

2019 ◽  
Vol 15 ◽  
pp. 2408-2418 ◽  
Author(s):  
Sandra Olsson ◽  
Óscar Benito Pérez ◽  
Magnus Blom ◽  
Adolf Gogoll
Keyword(s):  
Dft Calculations ◽  
Energy Difference ◽  
Carbon Chain ◽  
Experimental Results ◽  
Dft Study ◽  
Ring Size ◽  
Flexible Chain ◽  
Photochemical Properties

A series of stiff stilbene macrocycles have been studied to investigate the possible impact of the macrocycle ring size on their photodynamic properties. The results show that reducing the ring size counteracts the photoisomerization ability of the macrocycles. However, even the smallest macrocycle studied (stiff stilbene subunits linked by a six carbon chain) showed some degree of isomerization when irradiated. DFT calculations of the energy differences between the E- and Z-isomers show the same trend as the experimental results. Interestingly the DFT study highlights that the energy difference between the E- and Z-isomers of even the largest macrocycle (linked by a twelve carbon chain) is significantly higher than that of the stiff stilbene unit itself. In general, it is indicated that addition of even a flexible chain to the stiff stilbene unit may significantly affect its photochemical properties and increase the photostability of the resulting macrocycle.

Ring-expanded iridium and rhodiumN-heterocyclic carbene complexes: a comparative DFT study of heterocycle ring size and metal center diversity

2017 ◽  
Vol 70 (7) ◽  
pp. 1270-1284 ◽  
Author(s):  
E. Ö. Karaca ◽  
M. Akkoç ◽  
E. Öz ◽  
S. Altin ◽  
V. Dorcet ◽  
...  
Keyword(s):  
Metal Center ◽  
Dft Study ◽  
Ring Size ◽  
Carbene Complexes

Regioselectivity Patterns in Radical Cyclization of Diosphenol Derivatives with Different Ring Size: A Combined Experimental and DFT Study

2021 ◽  
Vol 6 (8) ◽  
pp. 1748-1755
Author(s):  
Esra Boz ◽  
Hafize Özcan ◽  
Ömer Zaim ◽  
Nurcan Ş. Tüzün
Keyword(s):  
Radical Cyclization ◽  
Dft Study ◽  
Ring Size

scholarly journals Effect of Ring Size on Photoisomerization Properties of Stiff Stilbene macrocycles

2019 ◽  
Author(s):  
Sandra Olsson ◽  
Óscar Benito Pérez ◽  
Magnus Blom ◽  
Adolf Gogoll
Keyword(s):  
Dft Calculations ◽  
Dynamic Properties ◽  
Energy Difference ◽  
Carbon Chain ◽  
Experimental Results ◽  
Dft Study ◽  
Ring Size ◽  
Flexible Chain ◽  
Photochemical Properties

A series of stiff stilbene macrocycles have been studied to investigate the possible impact of macrocycle ring size on their photo-dynamic properties. The results show that reducing the ring size counteracts the photoisomerization ability of the macrocycles. However, even the smallest macrocycle studied (stiff stilbene subunits linked by a six carbon chain) showed some degree of isomerization when irradiated. DFT calculations of the energy differences between the E- and Z-isomers show the same trend as the experimental results. Interestingly the DFT study highlights that the energy difference between the E- and Z-isomers of even the largest macrocycle (linked by a twelve carbon chain) is significantly higher than that of the stiff stilbene unit itself. In general, it is indicated that addition of even a flexible chain to the stiff stilbene unit may significantly affect  its photochemical properties and increase the photostability of the resulting macrocycle.

Ring size effect in McMurry cyclization of 1,ω-di((azulen-1-yl)-carbonyl) alkanes

2020 ◽  
Vol 65 (1) ◽  
pp. 83-88
Author(s):  
Eugenia Andreea DRAGU ◽  
◽  
Alexandru C. RAZUS ◽  
Keyword(s):  
Size Effect ◽  
Ring Size

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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