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RISTheoretical investigation of the chemoselectivity and synchronously pyrazole ring formation mechanism from ethoxymethylenemalononitrile and hydrazine hydrate in the gas and solvent phases: DFT, meta-GGA studies and NBO analysis
In this work, structural and kinetic aspects of pyrazole (P) ring formation by the reaction of
ethoxymethylenemalononitrile (R1) and hydrazine hydrate (R2) were theoretically studied in the gas and
solvent ...
A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI)
The energy of several highest occupied and the lowest unoccupied molecular orbital’s of 1, 1/-(Ethane-1, 2- diyl) dipyridinium dichromate (VI) was obtained. HOMO and LUMO energy levels are at -0.22686 and 0.00171. Computed ...
A combined quantum mechanics and molecular mechanics study on nitrogen oxide adsorption/ dissociation on a tungsten oxide surface
The kinetics and mechanism of the adsorption and dissociation of nitrogen monoxide (NO) into N2 and O2 molecules on a tungsten oxide nanocrystalline surface have been studied. Calculations were carried out using the framework ...
NBO Analysis for the Encapsulation of H2O2 in Functionalized B -Cyclodextrin by Density Functional Theory
NBO analysis reveals that the inclusion of H2O2 with beta-CD is stabilized by Van Der Waals
interactions. In addition, NBO analysis gives that mutual interactions between donor and
acceptor orbital of each ...
Hydrogen Storage by N-ethylcarbazol as a New Liquid Organic Hydrogen Carrier: A DFT Study on the Mechanism
confirmed that H10-NEC+H2 → H12-NEC is the rds. Natural bond orbital analysis confirmed charge transfer for C∙∙∙H bonds. Quantum theory of atoms in molecules procedures showed that hydrogen storage can be considered as chemisorption by a covalent nature....
A novel tubular hydrogen-bond pattern in a new diazaphosphole oxide: a combination of X-ray crystallography and theoretical study of hydrogen bonds
of the hydrogen-bond pattern. The energies of the N—H…O and N—H…π hydrogen bonds were studied by NBO (natural bond orbital) analysis, using the experimental hydrogen-bonded cluster of molecules as the input file for the chemical calculations. In the 1H NMR...
DFT Study on the Selective Complexation of B12N12 Nanocage with Alkali Metal Ions
. On the basis of the results, BN nanocage is able to form a selective complex with Li+. Water, as a solvent, reduces the stability of the metal ion-BN complexes in comparison with the gas phase. Natural bond orbital (NBO) and quantum theory of atoms in molecules...
AIM, NBO and HOMO-LUMO Analysis of 1,1/-(Ethane-1,2-diyl)dipyridinium bis(iodate) (EDB) by Density Functional Method
Natural population analysis was carried out for EDB. Negative characters for N and O atoms in the N-C-(H)•••O-I conjunction and positive character for H atom confirms the hydrogen bonding between two (three) molecules.
HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines
The energy gaps are largely responsible for the chemical and spectroscopic properties of the molecules. LUMO–HOMO energy gap in gaseous phase is accordance to R1>R3>R2. These trend is accordance to experimental ...
Intramolecular hydrogen bonding in 2-nitromalonaldehyde: Infrared spectrum and quantum chemical calculations,
the effect of NO2 group on the hydrogen bond strength, the charge distributions, steric effects, and electron delocalization in
NO2MA and MA were studied by the Natural Bond Orbital (NBO) method for optimized model compounds at B3LYP/6-311CCG** level...