Dual function of a living polymerization initiator through the formation of a chain-end-protecting cluster: density functional theory calculation

2014 ◽  
Vol 16 (45) ◽  
pp. 24929-24935 ◽  
Author(s):  
Yun Hee Jang ◽  
Yves Lansac ◽  
Jae-Ki Kim ◽  
Hee-Soo Yoo ◽  
Chang-Geun Chae ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dual Function ◽  
Functional Theory ◽  
Relative Stabilities ◽  
Cluster Density ◽  
Living Nature ◽  
A Chain ◽  
Theory Calculation

The origin of the living nature of isocyanate polymerization by sodium benzanilide (Na+BA−) initiator is understood from the relative stabilities of (NaBA)n clusters in THF solution.

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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