Gold at crossroads of radical generation and scavenging at density functional theory level: Nitrogen and oxygen free radicals versus their precursors in the face of nanogold
Journal PapersJournal of Structural Chemistry , Volume 61 , Issue 7, 2020 July , {Pages 1017-1025 }
Abstract
Abstract Following our quest for new divalents, we report the synthesis of P-heterocyclic silylenes (PHSis) by adding from one to four phosphorous atoms to saturated cyclopentasilylene (1) and unsaturated cyclopentasilylene-3-ene (1′) resulting in respective PHSis (2-10 and 2′-10′, respectively) and their study at the B3LYP/6-311++G** level of theory. Stabilities of 1-10 and 1′-10′ assumed as the energy gaps between the singlet (s) and triplet (t) states (ΔEs-t) are compared and contrasted. With increasing number of phosphorous atoms, singlet-triplet energy gap (ΔEs-t), nucleophilicity (N), electrophilicity (ω), chemical potential (μ), band gap (ΔEH-L), positive natural bond orbital (NBO) charge on the Si atom, and reactivit