The intramolecular alpha-arylation of aldehydes via organo-SOMO catalysis was investigated using density functional theory (B3LYP and M06-2X functionals). The geometries, spin densities, Mulliken charges, and molecular orbitals of the reacting enamine radical cations were analyzed, and the nature of the resulting cyclized radical cation intermediates was characterized. In agreement with experim...

Since phthalonitrile compounds have become popular lately, the focus has been on idea that these should be investigated. A unique compound, 4-(4-(1-(4-hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile (coded as PN) was selected and molecular modeling studies were carried out this compound to brought literature. First, time-dependent density functional theory (TD-DFT) calculations (Geometry op...

A series of 5-substituted 2,4-thiazolidinedione derivatives which exhibit different pharmacological properties such as anti-hyperglycemic, anticancer, antioxidant and anti-neurodegenerative has been quantum chemically investigated to clarify elucidated electronic geometrical features. B3LYP functional with three basis sets including 6-31G, 6-31G(d) 6-31G(d,p) was made use optimize the three-dim...

The acid dissociation (ionization) constant pK(a) is one of the fundamental properties of organic molecules. We have evaluated different computational strategies and models to predict the pK(a) values of substituted phenols using partial atomic charges. Partial atomic charges for 124 phenol molecules were calculated using 83 approaches containing seven theory levels (MP2, HF, B3LYP, BLYP, BP86,...

In this study, optical response, lithiation and charge transfer in existing M 2 SnC MAX phases with electron localization function (ELF) were investigated for the first time using density functional theory (DFT). Calculations show that non-zero value of ? 1 (0) is an indication large availability free carriers these metallic systems. High reflection light at low frequencies indicates high condu...

Oxygen vacancies (OVs) are important for changing the geometric and electronic structure as well chemical properties of anatase TiO2. In this work, we performed a density functional theory (DFT) calculation on catalytic performance TiO2 (101) with different numbers OVs. A comparison measured XRD results simulated ones demonstrates that OVs can cause changes in crystal structure. The (Mulliken c...

The concept of the atomic charge is extensively used to model the electrostatic properties of proteins. Atomic charges are not only the basis for the electrostatic energy term in biomolecular force fields but are also derived from quantum mechanical computations on protein fragments to get more insight into their electronic structure. Unfortunately there are many atomic charge schemes which lea...

Flavonoids are polyphenolic plant secondary metabolites with biological properties including Alzheimer's disease (AD) inhibition activities. Numerous studies have been conducted on naturally occurring flavonoids modified to obtain effective drugs for the management of AD. In this study, DFT/B3PW91, TD-DFT/B3LYP methods target molecule hispidulin 4′,5,7-Trihydroxy-6-Methoxyflavone (THMF) and LAN...

Herein, two title compounds, N-benzoyl-N′-(4′-cyanophenyl)thiourea (1) and N-(4-nitrobenzoyl)-N′-(4′-cyanophenyl)thiourea (2) were synthesized in a high yield, via different applications of aroyl isocyanate 4-aminobenzonitrile. The structure the prepared compounds was characterized by elemental analysis FT-IR, 1H, 13C-NMR spectroscopic methods. crystal compound 1 determined an X-ray single-crys...

Nowadays, a large amount of experimental and predicted data about the 3D structure of organic molecules and biomolecules is available. Advanced computational methods and high performance computers allow us to obtain large sets of descriptors that can be used to estimate physicochemical properties. It is often of interest to study the correlations between descriptors and properties using multili...