J Chem Inf Model - Hydride dissociation energies of six-membered heterocyclic organic hydrides predicted by ONIOM-G4Method.

Tópicos

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Resumo

Hydride dissociation energy is of great importance in understanding the hydride-donating abilities of organic hydrides. Although the hydride dissociation energies of some organic hydrides have been experimentally measured, much less attention has been focused on the investigation of these quantities from the first principles of physics. Herein, we developed an ONIOM-G4 method and carefully benchmarked this new method against 48 experimental hydride dissociation energies of diverse bulky molecules. It was found that with the combined methods of the HF/6-31+G(d,p)//IEFPCM/Bondi1.15 solvation model, the ONIOM-G4 method can predict the hydride dissociation energies with an error bar of only 1.7 kcal/mol. With the newly developed ONIOM-G4 method, we then systematically studied the hydride dissociation energies of six categories of biologically and pharmaceutically important six-membered heterocyclic organic hydrides, namely, the organic hydrides containing 1,4-dihydropyridine, 1,4-dihydropyrazine, 1,4-oxazine, 1,4-thiazine, 4H-pyran, and 4H-thiopyran ring structures. An extensive hydride dissociation energy scale containing over 100 six-memebered heterocyclic organic hydrides has been established, which may find applications in both synthetic organic chemistry and mechanistic studies of various chemical or biological processes involving transferring of the hydride anion.

Resumo Limpo

hydrid dissoci energi great import understand hydridedon abil organ hydrid although hydrid dissoci energi organ hydrid experiment measur much less attent focus investig quantiti first principl physic herein develop oniomg method care benchmark new method experiment hydrid dissoci energi divers bulki molecul found combin method hfgdpiefpcmbondi solvat model oniomg method can predict hydrid dissoci energi error bar kcalmol newli develop oniomg method systemat studi hydrid dissoci energi six categori biolog pharmaceut import sixmemb heterocycl organ hydrid name organ hydrid contain dihydropyridin dihydropyrazin oxazin thiazin hpyran hthiopyran ring structur extens hydrid dissoci energi scale contain sixmemeb heterocycl organ hydrid establish may find applic synthet organ chemistri mechanist studi various chemic biolog process involv transfer hydrid anion

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