High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 1. Pressure-Dependent Structure Trends

2018 ◽  
Vol 122 (42) ◽  
pp. 23815-23827 ◽  
Author(s):  
Mahmoud Hammouri ◽  
Taylor M. Garcia ◽  
Cameron Cook ◽  
Stephen Monaco ◽  
Sebastian Jezowski ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbons ◽  
High Throughput ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Functional Theory ◽  
Polycyclic Aromatic ◽  
Dependent Density

scholarly journals Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory

2010 ◽  
Vol 12 (1) ◽  
pp. 013017 ◽  
Author(s):  
Svetla D Chakarova-Käck ◽  
Aleksandra Vojvodic ◽  
Jesper Kleis ◽  
Per Hyldgaard ◽  
Elsebeth Schröder
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Functional Theory ◽  
Polycyclic Aromatic

Bowl-to-bowl inversion of sumanene derivatives

2012 ◽  
Vol 84 (4) ◽  
pp. 1089-1100 ◽  
Author(s):  
Toru Amaya ◽  
Toshikazu Hirao
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Dft Calculation ◽  
Functional Theory ◽  
Ongoing Research ◽  
Benzene Rings ◽  
Polycyclic Aromatic ◽  
Anion Species

Bowl-to-bowl inversion is one of the characteristic behaviors for some flexible open-end molecular bowls consisting of polycyclic aromatic hydrocarbons with benzene rings fused by imbedded five-membered rings (π bowls). This intriguing dynamics was studied with sumanene, which is the smallest C3v symmetric fragment of fullerenes. In this article, our ongoing research on the bowl-to-bowl inversion of sumanene, its benzylic anion species, hexasubstituted derivatives, mononaphthosumanene, and [CpRu(η6-sumenene)]+ complex is summarized. Estimation based on density functional theory (DFT) calculation is also described.

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