Ring-opening of the cyclopropyl radical in the condensed phase: A combined density functional theory/molecular mechanics quasiclassical trajectory study

2002 ◽  
Vol 4 (20) ◽  
pp. 5066-5071 ◽  
Author(s):  
David J. Mann ◽  
Mathew D. Halls
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanics ◽  
Condensed Phase ◽  
Ring Opening ◽  
Density Functional ◽  
Functional Theory

A Density Functional Theory Study on the Ring-Opening Polymerization of D-Lactide Catalyzed by a Bifunctional-Thiourea Catalyst

2009 ◽  
Vol 62 (2) ◽  
pp. 157 ◽  
Author(s):  
Rong-Xiu Zhu ◽  
Ruo-Xi Wang ◽  
Dong-Ju Zhang ◽  
Cheng-Bu Liu
Keyword(s):  
Density Functional Theory ◽  
Ring Opening ◽  
Density Functional ◽  
Population Analysis ◽  
Density Functional Theory Calculations ◽  
Ring Opening Polymerization ◽  
Acyl Transfer ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Elimination Pathway

The thiourea-catalyzed methanolysis of d-lactide, a model system for the initiation and propagation of the organocatalyzed ring-opening polymerization (ROP) of lactide, has been studied by performing density functional theory calculations. Both the catalyzed and uncatalyzed reactions are explored along two possible pathways: one involves the stepwise addition–elimination pathway and the other is related to the concerted pathway. It is found that the reaction without the presence of the catalyst is difficult because the barrier involved is as high as 176 kJ mol–1. With the aid of a thiourea catalyst, the barrier is reduced to 88 kJ mol–1 with a preference for the stepwise addition–elimination mechanism over the concerted one. The role of the catalyst has been rationalized by analyzing the frontier molecular orbital interactions between the catalyst and substrates and by performing natural population analysis. Finally, another mechanism involving acyl transfer is discussed for the thiourea-catalyzed ROP.

Predicting the origin of selectivity in NHC-catalyzed ring opening of formylcyclopropane: a theoretical investigation

2021 ◽  
Author(s):  
Yang Wang ◽  
Yan Qiao ◽  
Yu Lan ◽  
Donghui Wei
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Ring Opening ◽  
Density Functional ◽  
Functional Theory

Using density functional theory, we investigated the origin of selectivity in the N-heterocyclic carbene (NHC)-catalyzed transformation of formylcyclopropane with an alkylidene oxindole.

A combined density functional theory/molecular mechanics formalism and its application to small water clusters

1997 ◽  
Vol 412 (1-2) ◽  
pp. 121-133 ◽  
Author(s):  
X.P Long ◽  
J.B Nicholas ◽  
M.F Guest ◽  
R.L Ornstein
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanics ◽  
Density Functional ◽  
Water Clusters ◽  
Functional Theory ◽  
Small Water

Characterization of Nucleation Sites in Nitrogen Doped Czochralski Silicon by Density Functional Theory and Molecular Mechanics

2003 ◽  
Vol 95-96 ◽  
pp. 99-104 ◽  
Author(s):  
F. Sahtout Karoui ◽  
A. Karoui ◽  
George A. Rozgonyi ◽  
M. Hourai ◽  
Koji Sueoka
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanics ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Czochralski Silicon ◽  
Nucleation Sites

Density functional theory study of 1,2-dioxetanone decomposition in condensed phase

2012 ◽  
Vol 33 (26) ◽  
pp. 2118-2123 ◽  
Author(s):  
Luís Pinto da Silva ◽  
Joaquim C.G. Esteves da Silva
Keyword(s):  
Density Functional Theory ◽  
Condensed Phase ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Condensed phase ionic polarizabilities from plane wave density functional theory calculations

2006 ◽  
Vol 125 (14) ◽  
pp. 144104 ◽  
Author(s):  
Robert J. Heaton ◽  
Paul A. Madden ◽  
Stewart J. Clark ◽  
Sandro Jahn
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Condensed Phase ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory
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