In this article, the optimized geometry, IR and UV spectra, frontier orbital analysis, natural bond orbital (NBO) analyses, and thermodynamic parameters of pomalidomide were investigated. The calculated structural parameters and stretching frequencies values are compared with experimentalvalues of the investigated compound. Also, the relations of the thermodynamic functions vs.temperatures were...

OBJECTIVE To measure the toxicity of phenol, aniline, and their derivatives to algae and to assess, model, and predict the toxicity using quantitative structure-activity relationship (QSAR) method. METHODS Oxygen production was used as the response endpoint for assessing the toxic effects of chemicals on algal photosynthesis. The energy of the lowest unoccupied molecular orbital (E(LUMO)) and...

To provide a new idea for drug design, a computational investigation is performed on chymase and its novel 1,4-diazepane-2,5-diones inhibitors that explores the crucial molecular features contributing to binding specificity. Molecular docking studies of inhibitors within the active site of chymase were carried out to rationalize the inhibitory properties of these compounds and understand their ...

In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of nanostructures were optimized geometrically. Then, IR and Frontier molecular orbital calculation...

The structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (tot) of this molecule has been explored. The thermodynamicproperties of the title compound at different temperatures have been calculated. Also, the parasubstitutionseffect on ...

A recently introduced empirical nucleophilicity index for a series of nand p-nucleophiles was evaluated. The index is based on the frontier molecular orbital information of the nucleophile and its electrophilic partner. The model is validated against kinetic data of alkenes, phosphanes, phosphites and amines interacting with the corresponding electrophilic partner. The predictive character of t...

A mechanism for electronic rectification under low bias potentials is elucidated for the prototype molecule HS-phenyl-amide-phenyl-SH. We apply density functional theory (DFT) combined with the nonequilibrium Green's function formalism (NEGF), as implemented in the TranSIESTA computational code to calculate transport properties. We find that a single frontier orbital, the closest to the Fermi l...

the structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). the effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (
tot) of this molecule has been explored. the thermodynamicproperties of the title compound at different temperatures have been calculated. also, the parasubstitutionseffect on...

Frontier molecular orbital (FMO) theory coupled with density functional calculations has been applied to investigate the chemical 2 2 22 reactivity of three key bioinorganic Cu –O complexes, the mononuclear end-on hydroperoxo-Cu(II), the side-on bridged m–h :h –O n 2 2 Cu(II) dimer and the bis-m-oxo Cu(III) dimer. Two acceptor orbitals (s* and p*) of each complex and two types of donating subst...