The structures and properties of [n]sila-acenes (n=2-4) were investigated by density functional theory method. The results of calculations were obtained at B3LYP/6-311G (d,p) level on model species. Energetic criteria suggest that 2-1b (n=2), 3-1b (n=3), and 4-1b (n=4) isomers enjoy stabilization. By frontier orbital analysis, these systems are among the most stable of the family. Also, calcula...

The molecular structure of Cyclophosphamide (N, N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide is the anti cancer drug and used to treat cancer and immune diseases) and SWCNTswere calculated by the B3LYP density functional model with 6-311G* basis set with Gaussian 09program. The nanotube used in this study, includes 120 C atoms (5, 5) type. The NBO analysisshowed there is a hyperco...

The structures and conformational stabilities of phenylphosphonic acid and phenylthiophosphonic acid were investigated using calculations mostly at DFT/6-311G** and ab initioMP2/6-311G** level. From the calculations the molecules were predicted to exist in a conformational equilibrium consisting of two conformers which as enantiomers have the same energy, but rather unexpected dihedral angles X...

The results are reported of an ab initio study of the thermochemistry and of the kinetics of the HOBrO disproportionation reaction 2HOBrO (2) ⇄ HOBr (1) + HBrO(3) (3), reaction ( R4' ), in gas phase (MP2(full)/6-311G*) and aqueous solution (SMD(MP2(full)/6-311G*)). The reaction energy of bromous acid disproportionation is discussed in the context of the coupled reaction system R2-R4 of the FKN ...

N–((2–Acetylphenyl)carbamothioyl)benzamide has been synthesized and characterized. The molecular conformation of the investigated compound is stabilized by C16–H16B⋅⋅⋅O2i (i: 1+x, y, z) intermolecular C14–H14⋅⋅⋅S1, N2–H2⋅⋅⋅O2, N2–H2⋅⋅⋅O1 intramolecular H–bonds. All DFT calculations have implemented at B3LYP level with 6–311G(d,p) basis set. optimized structure parameters compared experimental o...

BACKGROUND Hydration is a universal phenomenon in nature. The interactions between biomolecules and water of hydration play a pivotal role in molecular biology. 2-Thioxanthine (2TX), a thio-modified nucleic acid base, is of significant interest as a DNA inhibitor yet its interactions with hydration water have not been investigated either computationally or experimentally. Here in, we reported a...

The intramolecular [3+2] cycloaddition (32CA) reactions of azido alkynes leading to spirocyclic, tricyclic, and bicyclic triazolooxazines has been studied within the molecular electron density theory (MEDT) at MPWB1K/6-311G(d,p) level. localization function (ELF) characterizes as zwitterionic species. Analysis conceptual DFT indices allows classifying azide moiety electrophilic counterpart alky...

The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at MPWB1K/6-311G (d,p) computational level. These pmr-type 32CA follow an asynchronous one-step mechanism activation enthalpies ranging from 17.7 to 27.9 kcal·mol?1 ...

Pyrazoline and its derivatives have numerous prominent pharmacological effects. Focusing on anti-viral property, we designed synthesized three novel pyrazoline (A1–A3) through one-pot components characterized them using different spectroscopic techniques (FT-IR, 1H NMR, 13C UV). These compounds were evaluated against SARS-CoV-2 main protease utilizing in-silico molecular docking studies. The re...