Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase

2001 ◽  
Vol 84 (2) ◽  
pp. 302-310 ◽  
Author(s):  
J. Grembecka ◽  
W. A. Sokalski ◽  
P. Kafarski
Keyword(s):  
Chemical Analysis ◽  
Transition State ◽  
Quantum Chemical ◽  
Leucine Aminopeptidase ◽  
Quantum Chemical Analysis ◽  
Transition State Analogs

On the Circumambulatory Rearangement of Cyclopentadienylphosphanes — Retention versus Inversion at the Migration Phosphorus

1984 ◽  
Vol 39 (12) ◽  
pp. 1767-1771 ◽  
Author(s):  
Wolfgang W. Schoeller
Keyword(s):  
Chemical Analysis ◽  
Transition State ◽  
Atomic Number ◽  
Quantum Chemical ◽  
Central Atom ◽  
Quantum Chemical Analysis ◽  
Mndo Calculations

According to a quantum chemical analysis based on energy optimized MNDO calculations the 1.5-sigmatropic reaction of cyclopentadienylphosphanes can occur via a transition state either with retention or inversion of configuration at phosphorus, depending on the ligands within the PR2 fragment. Electropositive R favour inversion and electronegative R retention of configuration at phosphorus. In addition, given the same ligand R, retention (over inversion) comes to the fore with increasing atomic number of the central atom at the MR2 unit, i.e. in the order M = N < P < As < Sb.

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