title: Stereochemical behavior of (2) J(Se,H) and (3)J(Se,H) spin-spin coupling constants across sp(3) carbons: a theoretical scrutiny.
abstract: A theoretical study of geminal and vicinal (77)Se-(1)H coupling constants in the benchmark dimethyl and diethyl selenides has been performed at the SOPPA level followed by the NJC analysis within the NBO approach to reveal their stereochemical behavior in respect with the three main structural factors, namely, (i) the dihedral angle dependences, (ii) the bond angle dependences and (iii) the lone pair effects. It has been demonstrated that both geminal and vicinal couplings provide a unique stereospecificity in respect with the orientational lone pair effect together with the geometry of a coupling pathway, which is of prime importance for the stereochemical studies of organoselenium compounds.
authors: A. E. Favorsky Irkutsk Institute of Chemistry, Russian Academy of Sciences, Siberian Branch, Irkutsk, Russia.
authors: Yury Yu
authors: YY
authors: Rusakov
authors: Leonid B
authors: LB
authors: Krivdin
mesh_terms: D002244:Carbon / Q000737:chemistry*; D007554:Isotopes; D009682:Magnetic Resonance Spectroscopy / Q000592:standards; D016566:Organoselenium Compounds / Q000737:chemistry*; D011522:Protons; D012015:Reference Standards; D012643:Selenium / Q000737:chemistry; D013237:Stereoisomerism
chemical_list: D007554:Isotopes; D016566:Organoselenium Compounds; D011522:Protons; D002244:Carbon; D012643:Selenium