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

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

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.

Ab initio computational study of methano- and ethano-bridged derivatives of oxyallyl

1990 ◽  
Vol 112 (8) ◽  
pp. 2868-2875 ◽  
Author(s):  
Andrew S. Ichimura ◽  
Paul M. Lahti ◽  
Albert R. Matlin
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Derivatives Of

scholarly journals Computational Study on Substituteds-Triazine Derivatives as Energetic Materials

2012 ◽  
Vol 9 (2) ◽  
pp. 583-592 ◽  
Author(s):  
Vikas D. Ghule ◽  
S. Radhakrishnan ◽  
Pandurang M. Jadhav ◽  
Surya P. Tewari
Keyword(s):  
Thermal Stability ◽  
Energetic Materials ◽  
Density Functional ◽  
Crystal Packing ◽  
Computational Study ◽  
Heats Of Formation ◽  
Dissociation Energies ◽  
The Density Functional Theory ◽  
Triazine Derivatives ◽  
Derivatives Of

s-Triazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores s-triazine derivatives in which different -NO2, -NH2and -N3substituted azoles are attached to the triazine ring via C-N linkage. The density functional theory is used to predict geometries, heats of formation and other energetic properties. Among the designed compounds, -N3derivatives show very high heats of formation. The densities for designed compounds were predicted by using the crystal packing calculations. Introduction of -NO2group improves density as compared to -NH2and -N3, their order of increasing density can be given as NO2>N3>NH2. Analysis of the bond dissociation energies for C-NO2, C-NH2and C-N3bonds indicates that substitutions of the -N3and -NH2group are favorable for enhancing the thermal stability ofs-triazine derivatives. The nitro and azido derivatives of triazine are found to be promising candidates for the synthetic studies.

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