dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...

we optimized the geometries of the graphene and graphene with hydrogen using pw91vwn, pwcipl,mpwlyp, g96lyp, g96141.0-210.6-310, 6-31g*ievels of theory and compared our results with each other.we present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 a also wecalcul...

The efficiency and selectivity of hydrogen atom transfer from organic molecules are often difficult to control in the presence of multiple potential hydrogen atom donors and acceptors. Here, we describe the mechanistic evaluation of a mode of catalytic activation that accomplishes the highly selective photoredox α-alkylation/lactonization of alcohols with methyl acrylate via a hydrogen atom tra...

For several years, electrochemistry in combination with mass spectrometry has been the subject of attention and development for studying the oxidative drug metabolism at early stages of new drug development. Though the technique could successfully imitate the in vivo oxidative drug metabolism initiated by electron transfer, it lags in the imitation of reactions initiated by either hydrogen atom...

Photocatalysis is a method of choice for the generation reactive intermediates under mild conditions. This Review collects recent examples exploiting this manifold to generate highly aggressive halogen radicals activate C(sp3)?H bonds via Hydrogen Atom Transfer (HAT) synthetic purposes. Available strategies influence site-selectivity hydrogen atom transfer step have also been discussed.

We have investigated the kinetics of novel carbon-to-metal hydrogen atom transfer reactions, in which homolytic cleavage of a C-H bond is accomplished by a single metal-centered radical. Time-resolved IR spectroscopic measurements revealed efficient hydrogen atom transfer from xanthene, 9,10-dihydroanthracene, and 1,4-cyclohexadiene to Cp(CO)2Os(•) and (η(5)-(i)Pr4C5H)(CO)2Os(•) radicals, forme...