Browsing Review by Subject "Ab-Initio"

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Face-selective diels-alder reactions between unsymmetrical cyclohexadienes and symmetric trans-dienophile: an experimental and computational investigation

LAHIRI, S; YADAV, S; BANERJEE, S; PATIL, MP; SUNOJ, RB (AMER CHEMICAL SOC, 2008)

[GRAPHICS] A combined experimental and theoretical study of the Diels-Alder reactions between 2-trimethylsiloxy-1,3-cyclohexadiene (2-11) and (E)-1,4-diphenylbut-2-ene-1,4-dione (1) is reported. Two diastercomeric products, ...
A five-center redox system: molecular coupling of two noninnocent imino-o-benzoquinonato-ruthenium functions through a pi acceptor bridge

DAS, AK; SARKAR, B; FIEDLER, J; ZALIS, S; HARTENBACH, I; STROBEL, S; LAHIRI, GK; KAIM, W (AMER CHEMICAL SOC, 2009)

Combining the concepts of noninnocent behavior of metal/ligand entities and the coupling of redox-active moieties via an electronically mediating bridge led to the synthesis and the structural, electrochemical, and ...
The role of noninnocent solvent molecules in organocatalyzed asymmetric michael addition reactions

PATIL, MP; SUNOJ, RB (WILEY-V C H VERLAG GMBH, 2008)

A proline-catalyzed asymmetric Michael addition between ketones and trans-beta-nitrostyrene was studied by using the density-functional theory with mPW1PW91 and B3LYP functionals. Improved insight into the enantio- and ...
Selectivities in the 1,3-dipolar cycloaddition of nitrile oxides to dicyclopentadiene and its derivatives

NAMBOOTHIRI, INN; RASTOGI, N; GANGULY, B; MOBIN, SM; COJOCARU, M (PERGAMON-ELSEVIER SCIENCE LTD, 2004)

The 1,3-dipolar cycloaddition of nitrile oxides, generated from aldoximes and nitroalkanes, to dicyclopentadiene proceeds with complete chemo- and stereoselectivity. The approach of the dipole takes place exclusively from ...
Theoretical calculations on electronic structure and catalytic reaction of organo-f-element complexes

LUO, Y; SELVAM, P; KOYAMA, M; KUBO, M; MIYAMOTO, A (CHEMICAL SOC JAPAN, 2004)

The use of lanthanide complexes as catalysts in organic synthesis is currently of intense interest. In particular, organolanthanide complexes are of rapidly growing importance, and hence the understanding of the binding ...

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