Molecular mechanics calculations of conjugated amides and anab initio investigation of acrylamide and its ?-amino derivative: Conformational analysis and rotational barriers

1996 ◽  
Vol 17 (4) ◽  
pp. 396-408 ◽  
Author(s):  
Ulf Berg ◽  
Nina Bladh
Keyword(s):  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Amino Derivative ◽  
Molecular Mechanics Calculations ◽  
Rotational Barriers

scholarly journals Conformational Analysis in 18-Membered Macrolactones Based on Molecular Modeling

2011 ◽  
Vol 2011 ◽  
pp. 1-5 ◽  
Author(s):  
Salah Belaidi ◽  
Dalal Harkati
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Conformational Flexibility ◽  
Molecular Mechanics Calculations

Conformational analysis of 18-ring membered macrolactones has been carried out using molecular mechanics calculations and molecular dynamics. A high conformational flexibility of macrolactones was obtained, and an important stereoselectivity was observed for the complexed macrolides. For 18d macrolactone, which was presented by a most favored conformer with 20.1% without complex, it was populated with 50.1% in presence of Fe(CO)3.

Sign in / Sign up

Export Citation Format

Share Document