EFFECTS OF PROTONATION ON ACETONE - NUCLEAR-MAGNETIC-RESONANCE AND ABINITIO STUDIES

EFFECTS OF PROTONATION ON ACETONE - NUCLEAR-MAGNETIC-RESONANCE AND ABINITIO STUDIES Научная публикация

Журнал

Journal of the Chemical Society, Faraday Transactions
ISSN: 0956-5000

Вых. Данные

Год: 1992, Том: 88, Номер: 17, Страницы: 2459-2463 Страниц : 5 DOI: 10.1039/ft9928802459

Авторы

Krivdin L.B. ¹ , Zinchenko S.V. ¹ , Kalabin G.A. ¹ , Facelli J.C. ² , Tufro M.F. ³ , Contreras R.H. ³ , Denisov A.Yu. ⁴ , Gavrilyuk O.A. ⁴ , Mamatyuk V.I. ⁴

Организации

1	Department of Chemistry, University of Irkutsk, Irkutsk
2	Utah Supercomputer Institute, Department of Chemistry, University of Utah, Salt Lake City, UT 84112
3	Department of Physics, University of Buenos Aires
4	Novosibirsk Institute of Organic Chemistry, Siberian Division of the Academy of Sciences

The electronic and geometric structural changes of acetone upon protonation are studied by C-13 NMR spectroscopy and by molecular orbital (MO) calculations using the LORG (local orbital/local origin) method to calculate chemical shieldings and the CLOPPA (contributions for localized orbitals within the polarised propagator approach) analysis of the J coupling constants. In protonated acetone the C-13 NMR spectrum has been resolved and two different methyl resonances (1.2 ppm apart) have been assigned. The one-bond C-C coupling constants between the carbonyl carbon and the methyl carbons differ by 4.5 Hz. The CLOPPA method was employed to study the orientational effect of the unprotonated oxygen lone pair on the coupling constants. Full ab initio optimized geometries at the 6-31G**/MP2 level are reported for acetone, its mono- and di-protonated species, the relative stabilities are discussed and geometries and Mulliken charge distributions are compared.

Krivdin L.B. , Zinchenko S.V. , Kalabin G.A. , Facelli J.C. , Tufro M.F. , Contreras R.H. , Denisov A.Y. , Gavrilyuk O.A. , Mamatyuk V.I.
EFFECTS OF PROTONATION ON ACETONE - NUCLEAR-MAGNETIC-RESONANCE AND ABINITIO STUDIES
Journal of the Chemical Society, Faraday Transactions. 1992. V.88. N17. P.2459-2463. DOI: 10.1039/ft9928802459 WOS Scopus РИНЦ

Web of science	WOS:A1992JK99800005
Scopus	2-s2.0-0042374279
РИНЦ	31171958
OpenAlex	W1976368235