Corrigendum to “Homodesmotic reaction for fullerenes”

2007 ◽  
Vol 48 (43) ◽  
pp. 7731 ◽  
Author(s):  
Roberto Salcedo ◽  
Lioudmila Fomina
Keyword(s):  
Homodesmotic Reaction

The Use of D Index in the Estimation of Aromaticity: The Case of Cycloparaphenylene

2019 ◽  
Vol 16 (2) ◽  
pp. 134-138 ◽  
Author(s):  
Maurizio D'Auria
Keyword(s):  
Electronic Properties ◽  
Strain Energy ◽  
Aromatic Character ◽  
Homodesmotic Reaction ◽  
D Values ◽  
Curved Structure

Cycloparaphenylenes are important compounds for their photophysical and electronic properties. The curved structure of these compounds induces an alteration of the aromatic character of these compounds. D values have been used to describe the aromatic character of compounds from [5]- to [10]cycloparaphenylene. D values are compared with HOMED and with the strain energy are obtained by using an homodesmotic reaction.

Substituent effects on stability of oxiranes, oxirenes, and dioxiranes

2000 ◽  
Vol 78 (5) ◽  
pp. 562-567 ◽  
Author(s):  
Kuangsen Sung
Keyword(s):  
Substituent Effect ◽  
Transition States ◽  
Substituent Effects ◽  
Stabilization Energies ◽  
Homodesmotic Reaction

Homodesmotic reactions were designed to study substituent effects on stability of oxiranes, oxirenes, and dioxiranes. Good or fair correlation between their homodesmotic stabilization energies and Taft's dual-substituent-parameters has been found. Oxiranes are stabilized by σ-donating and π-donating substituents but destabilized by σ-accepting and π-accepting substituents. The π-effects on oxiranes are comparable to σ-effects for π-acceptor substituents and are much stronger than σ-effects for π-donor substituents. Oxirenes are stabilized by σ-donating, π-donating, and π-accepting substituents but destabilized by σ-accepting substituents. The π-effects on oxirenes are stronger than σ-effects. Oxirenes with strong π-donor substituents such as F, OH, and NH2, or strong σ-donor substituents such as Li and Na are neither real molecules nor transition states. Dioxiranes are stabilized by σ-donating and π-donating substituents but destabilized by σ-accepting and π-accepting substituents. The π-effects on dioxiranes are stronger than σ-effects for π-donor substituents, but weaker than σ-effects for π-acceptor substituentsKey words: oxirane, oxirene, dioxirane, homodesmotic reaction, substituent effect.

Homodesmotic reaction for fullerenes

2007 ◽  
Vol 48 (23) ◽  
pp. 3949-3951 ◽  
Author(s):  
Roberto Salcedo ◽  
Lioudmila Fomina
Keyword(s):  
Homodesmotic Reaction
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