The first C-H insertion of a hydroxycarbene species in the gas phase has been observed experimentally by means of high vacuum flash pyrolysis (HVFP) and subsequent matrix isolation: (o-Methoxyphenyl)glyoxylic acid gives non-isolable (o-methoxyphenyl)hydroxycarbene upon pyrolysis at 600 °C, which rapidly inserts into the methyl C-H bond. The insertion product, 2,3-dihydrobenzofuran-3-ol, was tra...

DFT reactivity descriptors, the ultraviolet–visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green (MG), Brilliant (BG) Ethyl (EG)] are performed with several exchange–correlation functional (global GGA, hybrids range-separated). Using time-dependent density theory, theoretical absorption obtained obey trend for λmax: GGA > hybrid range-separated functional. Thanks to ...

This report deals with the quantum-chemical evaluation of energetics and thermodynamics simultaneous encapsulation HF H2O by IPR (isolated pentagon rule) C70 fullerene cage, yielding H2O·HF@C70 species which were synthesized characterized recently, thus further expanding family endohedrals non-metallic encapsulates. The structures optimized at DFT (density functional theory) M06-2X/6-31++G** le...

antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. on account of their importance, a theoretical procedure was applied for the study of the molecular structure and radical scavenging activity of six hydroxyphenols which have been introduced as antioxidant compounds. all geometry structures were optimized by m...

Density functional theory has been gaining popularity for studying the radical scavenging activity of antioxidants. However, only a few studies investigate importance calculation methods on radical-scavenging reactions. In this study, we examined significance (i) long-range correction coulombic interaction and (ii) London dispersion to hydroperoxyl reaction trans-resveratrol gnetin C. We employ...

The complexes trans-[PtBr2(NCNR2)2] (R2 = Me21, (CH2)52) were cocrystallized with 1,1,2,2-tetrabromoethane (tbe) in CH2Cl2 forming solvates 1·tbe and 2·tbe, respectively. In both solvates, tbe involved halogen bonding, viz. the C–Br···Br–Pt interactions, detected by single-crystal X-ray diffractions experiments. Appropriate density functional theory calculations (M06/def2-TZVP) performed for is...

Abstract We report a computational and experimental study of the reaction oxadiazinones strained alkynes to give polycyclic aromatic hydrocarbons (PAHs). The proceeds by way pericyclic cascade leads formation four new carbon−carbon bonds. Using M06‐2X DFT calculations, we interrogate several mechanistic aspects reaction, such as why use non‐aromatic can be used access unsymmetrical PAHs, wherea...