✦ LIBER ✦

Molecular orbital studies of hydrogen bond and NMR contact shifts in nitroxide radical/methanol system

✍ Scribed by L. Morishima; K. Endo; T. Yonezawa

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 317 KB
Volume: 9
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)80208-7

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✦ Synopsis

SCF molecular orbital calculations using INDO method have been performed for dimethyl nitroxide (DMNO)-methanol and DMNO-acetylene hydrogen bond systems. Negative spin densiw on the hydroql proton of methanol which has been confirmed by our previous NBIR studies was reproduced only for the model where the hydroxyl proton is placed directly over the oxygen p-n orbital m-hydrogen bonding), The stabilization energies for these open-shell electron systems were not so greatly different from those for usual closed&hell systems.-

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Studies on the NMR contact shifts induced by hydrogen bonding with nitroxide radical. A correlation between 13C contact shifts induced by 13C-H...nitroxide hydrogen bond and 13C-H nuclear spin coupling constants

✍ I. Morishima; K. Endo; T. Yonezawa 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 352 KB

lIf and 13C NMR contact shifts have been observed for chloroform, methylene cblorido and phenylacetylene in the presence of di-tertbutyl nitroxido radical (DBNO). Upfield and downfield contact shifts were observed for 1~ and 13f.2 NMR resonances, respectively. The relative values of 13C contact shif