ChemInform Abstract: Semiempirical AM1 and PM3 Calculations on the Peri-, Site-, and Regiochemistry of Heterocumulene-Heterodiene Cycloadditions.

ChemInform ◽  
2010 ◽  
Vol 23 (52) ◽  
pp. no-no
Author(s):  
W. M. F. FABIAN
Keyword(s):  
Pm3 Calculations

Sterically Crowded Heterocycles. VII. Reduction of Some (Z)-1,3-Diphenyl-3-(2-phenylimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-ones as Their Axial Chirality Probe

1996 ◽  
Vol 61 (7) ◽  
pp. 1018-1026 ◽  
Author(s):  
Richard Kubík ◽  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Hydroxy Derivative ◽  
Borohydride Reduction ◽  
Axial Chirality ◽  
Pm3 Calculations

Borohydride reduction of titled ketones 1a-1g gave diastereoisomeric mixtures of (Z)-1,3-diphenyl-3-(2-phenylimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-ols 2a-2g and 3a-3g in which the former ones prevailed. Only individual racemic products were obtained after borohydride reduction of (E)-1,3-diphenyl-3-(2-phenylimidazo[1,2-a]pyridin-3-yl)-prop-2-en-1-one 4 to corresponding 1-hydroxy derivative 5 and by conversion of (Z)-1-oxo derivative 1a to 1,3-diphenyl-3-(2-phenylimidazo[1,2-a]pyridin-3-yl)propan-1-one (6) with sodium hydrogenselenide. Diastereoselectivity of the borohydride reduction is discussed using the PM3 calculations of the molecules 1a, 2a, 2b, 3a, 3b, 4, 5, and 6.

ChemInform Abstract: Addition of Phosphoryl Radicals to [76]Fullerene Gives Six Stable Regioisomeric Spin-Adducts: MNDO/PM3 Calculations of Spin Densities

ChemInform ◽  
2010 ◽  
Vol 31 (10) ◽  
pp. no-no
Author(s):  
Oleg G. Kalina ◽  
Boris L. Tumanskii ◽  
Vasilii V. Bashilov ◽  
Anatolii L. Chistyakov ◽  
Ivan V. Stankevich ◽  
...  
Keyword(s):  
Pm3 Calculations ◽  
Spin Densities

Cycloaddition Chemistry of 1,3-Thiazolium-4-olate Systems.†Reaction with Nitroalkenes and Interpretation of Results Using PM3 Calculations

1996 ◽  
Vol 61 (11) ◽  
pp. 3738-3748 ◽  
Author(s):  
Martín Avalos ◽  
Reyes Babiano ◽  
Andrés Cabanillas ◽  
Pedro Cintas ◽  
Francisco J. Higes ◽  
...  
Keyword(s):  
Pm3 Calculations ◽  
Interpretation Of Results

INTERFACIAL ACTIVITY and SEM1EMPIRICAL PM3 CALCULATIONS of 2-ETHYLHEXANOYLBENZOYL METHANE

1996 ◽  
Vol 14 (3) ◽  
pp. 491-506 ◽  
Author(s):  
R. Prochaska ◽  
M. Loz˚yński ◽  
J. Szymanowski ◽  
E. Uhlemann ◽  
W. Mickler
Keyword(s):  
Interfacial Activity ◽  
Pm3 Calculations
Sign in / Sign up

Export Citation Format

Share Document