ISSN:
0020-7608
Keywords:
long-range electronic effects
;
MNDO SCF calculations
;
13C-NMR
;
androstanediones
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The results of MNDO SCF MO calculations on 5α-androstane (1), androstan-3-one (2), androstan-16-one (3), androstan-17-one (4), androstane-3,16-dione (5), and androstane-3,17-dione (6) and the experimental 13C-NMR chemical shifts observed in various solvents (C6D12, CDCl3, CD3CO2D, CD2Cl2, CD3COCD3, CD3OD, CD3CN) were used to assess the nature of long-range interactions between 3,16- and 3,17-carbonyl groups in androstanediones. The 13C-NMR results appear to confirm the proposition that the interactions in androstane-3,16-dione are stronger. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 797-803, 1997
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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