Energetic and electron density analysis of hydrogen dissociation of protonated benzene.

Numerical Study of Non - Equilibrium Air Dissociation For Calculation of Electron Density in Hypersonic Flow

The Structure and Chemical Bond of FOX-7: The AIM Analysis and Vibrational Normal Modes

FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-pVDZ basis set have been used for obtaining equilibrium geometry and Rho function (electron density distribution). By the aid of fundamental physical theorems implemented in the ...

The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound

The influence of cation-π interactions on the strength and nature of intramolecular O...H hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (HBA) compound. Ab initio calculations have been performed at MP2/6-311++G** level of theory. Vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...

Protonation of Propene on Silica-Grafted Hydroxylated Molybdenum and Tungsten Oxide Metathesis Catalysts: A DFT Study

Theoretical assessment of the protonation reaction in the activation of propene on hydroxylated Mo(VI) and W(VI) metathesis catalysts is presented in this paper using the density functional theory calculations and five support clusters varying from simple SiO4H3 clusters to a large Si4O13H9 cluster. The bond distances and thermochemical...

Theoretical Investigation of Interaction between 5-Fluorouracil Anticancer Drug with Various Nitrosamine Compounds

We present detailed theoretical studies of the H-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. In this study, an investigation on intermolecular interactions in X-NU (X = CH2, SiH2,BH, AlH, NH, PH, O and S) complexes is carried out using density functional theory. The calculations are conducted on B3L...