Thermochemistry and Infrared Spectroscopy of Neutral and Cationic Iron−Polycyclic Aromatic Hydrocarbon Complexes of Astrophysical Interest:  Fundamental Density Functional Theory Studies

2007 ◽  
Vol 111 (39) ◽  
pp. 9745-9755 ◽  
Author(s):  
Aude Simon ◽  
Christine Joblin
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Density Functional ◽  
Functional Theory ◽  
Astrophysical Interest ◽  
Polycyclic Aromatic

The substituent effect on the photophysical and charge transport property of the non-planar dibenzo[a,m]rubicenes

2021 ◽  
Author(s):  
Lijuan Wang ◽  
Jian-Hong Dai ◽  
Yan Song
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Charge Transport ◽  
Transport Property ◽  
Substituent Effect ◽  
Density Functional ◽  
Functional Theory ◽  
Charge Transport Property ◽  
Polycyclic Aromatic

The photophysical and charge transport property of five non-planar cyclopenta-fused polycyclic aromatic hydrocarbon including dibenzo[a,m]rubicene (molecule 1) and its derivatives are studied through density functional theory (DFT). The absorption and...

scholarly journals Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

2018 ◽  
Author(s):  
Adeayo Ajala ◽  
Vamsee K. Voora ◽  
Narbe Mardirossian ◽  
Filipp Furche ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Interaction Energies ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Polycyclic Aromatic ◽  
Hydrocarbon Molecules

<div> <div> <div> <p>The interaction of water with polycyclic aromatic hydrocarbons, from benzene to graphene, is investigated using various exchange-correlation functionals selected across generalized gradient approximation (GGA), meta-GGA, and hybrid families within the density functional theory (DFT) hierarchy. The accuracy of the different functionals is assessed through comparisons with high-level electronic structure methods, including random phase approximation (RPA), diffusion Monte Carlo (DMC), and coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)). Relatively large variations are found in the interaction energies predicted by different DFT models, with GGA functionals underestimating the interaction strength for configurations with the water oxygen pointing toward the aromatic molecules, and the meta-GGA B97M-rV and hybrid ωB97M-V functionals providing nearly quantitative agreement with CCSD(T) values available for the water-benzene, water-coronene, and water-circumcoronene dimers, which, in turn, are within ∼1 kcal/mol of the corresponding RPA and DMC results. Similar trends among GGA, meta-GGA, and hybrid functionals are observed for the larger polycyclic aromatic hydrocarbon molecules considered in this analysis (up to C216H36). By performing absolutely localized molecular orbital energy decomposition analyses (ALMO-EDA) of the DFT results, it is found that, independently of the number of carbon atoms and exchange-correlation functional, the dominant contributions to the interaction energies between water and polycyclic aromatic hydrocarbon molecules are the electrostatic and dispersion terms while polarization and charge transfer effects are negligibly small. Calculations carried out with GGA and meta-GGA functionals indicate that, as the number of carbon atoms increases, the interaction energies slowly converge to the corresponding values obtained for an infinite graphene sheet. Importantly, water-graphene interaction energies calculated with the B97M-rV functional appear to deviate by more than 1 kcal/mol from the available RPA and DMC values. </p> </div> </div> </div>

scholarly journals Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

2018 ◽  
Author(s):  
Adeayo Ajala ◽  
Vamsee K. Voora ◽  
Narbe Mardirossian ◽  
Filipp Furche ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Interaction Energies ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Polycyclic Aromatic ◽  
Hydrocarbon Molecules

<div> <div> <div> <p>The interaction of water with polycyclic aromatic hydrocarbons, from benzene to graphene, is investigated using various exchange-correlation functionals selected across generalized gradient approximation (GGA), meta-GGA, and hybrid families within the density functional theory (DFT) hierarchy. The accuracy of the different functionals is assessed through comparisons with high-level electronic structure methods, including random phase approximation (RPA), diffusion Monte Carlo (DMC), and coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)). Relatively large variations are found in the interaction energies predicted by different DFT models, with GGA functionals underestimating the interaction strength for configurations with the water oxygen pointing toward the aromatic molecules, and the meta-GGA B97M-rV and hybrid ωB97M-V functionals providing nearly quantitative agreement with CCSD(T) values available for the water-benzene, water-coronene, and water-circumcoronene dimers, which, in turn, are within ∼1 kcal/mol of the corresponding RPA and DMC results. Similar trends among GGA, meta-GGA, and hybrid functionals are observed for the larger polycyclic aromatic hydrocarbon molecules considered in this analysis (up to C216H36). By performing absolutely localized molecular orbital energy decomposition analyses (ALMO-EDA) of the DFT results, it is found that, independently of the number of carbon atoms and exchange-correlation functional, the dominant contributions to the interaction energies between water and polycyclic aromatic hydrocarbon molecules are the electrostatic and dispersion terms while polarization and charge transfer effects are negligibly small. Calculations carried out with GGA and meta-GGA functionals indicate that, as the number of carbon atoms increases, the interaction energies slowly converge to the corresponding values obtained for an infinite graphene sheet. Importantly, water-graphene interaction energies calculated with the B97M-rV functional appear to deviate by more than 1 kcal/mol from the available RPA and DMC values. </p> </div> </div> </div>

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