Interrelations between the Mesomeric and Electronegativity Effects inPara-Substituted Derivatives of Phenol/Phenolate and Aniline/Anilide H-Bonded Complexes: A DFT-Based Computational Study

2009 ◽  
Vol 113 (19) ◽  
pp. 5800-5805 ◽  
Author(s):  
Halina Szatyłowicz ◽  
Tadeusz M. Krygowski ◽  
Aneta Jezierska ◽  
Jarosław J. Panek
Keyword(s):  
Computational Study ◽  
Derivatives Of ◽  
Bonded Complexes

Computational study of methyl derivatives of ammonia borane for hydrogen storage

2008 ◽  
Vol 10 (40) ◽  
pp. 6104 ◽  
Author(s):  
Cheng-Hua Sun ◽  
Xiang-Dong Yao ◽  
Ai-Jun Du ◽  
L. Li ◽  
Sean Smith ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Computational Study ◽  
Ammonia Borane ◽  
Methyl Derivatives ◽  
Derivatives Of

Experimental and Computational Study of the Framework Fluxionality of Organometallic Derivatives of Polyoxometalates: Analysis of the Effect of the Metal and of the Solvent

2009 ◽  
Vol 28 (11) ◽  
pp. 3140-3151 ◽  
Author(s):  
Danielle Laurencin ◽  
René Thouvenot ◽  
Kamal Boubekeur ◽  
Françoise Villain ◽  
Richard Villanneau ◽  
...  
Keyword(s):  
Computational Study ◽  
Derivatives Of

scholarly journals Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation

2015 ◽  
Vol 93 (7) ◽  
pp. 708-714 ◽  
Author(s):  
Margarida S. Miranda ◽  
Darío J.R. Duarte ◽  
Joaquim C.G. Esteves da Silva ◽  
Joel F. Liebman
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Proton Affinities ◽  
Functional Theory ◽  
Heterocyclic Derivatives ◽  
Gas Phase Basicities ◽  
Derivatives Of

A computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated species using density functional theory with the B3LYP functional and the 6-31G(2df,p) basis set. More accurate enthalpy values were obtained from G4 calculations. Proton affinities and gas-phase basicities were accordingly derived.

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