Calculating High Energy Charge Transfer States Using Optimally Tuned Range-Separated Hybrid Functionals

Manna, Arun K.; Lee, Myeong H.; McMahon, Kayla L.; Dunietz, Barry D.

doi:10.1021/ct501018n

Cited by 56 publications

(59 citation statements)

References 89 publications

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“…Various TDDFT studies of different sizes of molecules have used the optimally-tuned RSH density functionals. The studies report that absorption properties improve especially when applying the charge-transfer phenomenon [ 51 , 82 , 83 , 84 , 85 , 86 , 87 , 88 , 89 , 90 , 91 , 92 , 93 , 94 , 95 , 96 , 97 , 98 , 99 , 100 ].…”

Section: Resultsmentioning

confidence: 99%

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

Frau

2018

Molecules

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This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD) solvation model in calculating the molecular properties and structure of the Blue-G1 intermediate melanoidin pigment. The chemical reactivity descriptors for the system are calculated via the conceptual Density Functional Theory (DFT). The choice of the active sites related to the nucleophilic, electrophilic, as well as radical attacks is made by linking them with the Fukui function indices, the electrophilic Parr functions and the condensed dual descriptor Δffalse(boldrfalse). The prediction of the maximum absorption wavelength tends to be considerably accurate relative to its experimental value. The study found the MN12SX and N12SX density functionals to be the most appropriate density functionals in predicting the chemical reactivity of the studied molecule.

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Section: Resultsmentioning

confidence: 99%

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

Frau

2018

Molecules

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“…Thus, in this computational study we will assess eight density functionals in calculating the molecular properties and structure of the BISARG intermediate melanoidin pigment and its protonated derivative, BISARG(p). Following the same ideas of previous works, we will consider fixed RSH functional instead of the optimally-tuned RSH density functionals that have attained great success and have also supported the validity of the IP theorem in the context of the GKS theory (Stein et al, 2009a , b ; Karolewski et al, 2011 ; Kuritz et al, 2011 ; Refaely-Abramson et al, 2011 ; Foster and Wong, 2012 ; Koppen et al, 2012 ; Kronik et al, 2012 ; Phillips et al, 2012a , b ; Karolewski et al, 2013 ; Moore and Autschbach, 2013 ; Egger et al, 2014 ; Foster et al, 2014 ; Jacquemin et al, 2014 ; Niskanen and Hukka, 2014 ; Sun and Autschbach, 2014 ; Manna et al, 2015 ; Lima et al, 2016 ; Pereira et al, 2017 ).…”

Section: Introductionmentioning

confidence: 99%

Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative

Frau

Glossman‐Mitnik

2018

Front. Chem.

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This computational study assessed eight fixed RSH (range-separated hybrid) density functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD related to the Def2TZVP basis sets together with the SMD solvation model in the calculation the molecular structure and reactivity properties of the BISARG intermediate melanoidin pigment (5-(2-(E)-(Z)-5-[(2-furyl)methylidene]-3-(4-acetylamino-4-carboxybutyl)-2-imino-1,3-dihydroimidazol-4-ylideneamino(E)-4-[(2-furyl)methylidene]-5-oxo-1H-imidazol-1-yl)-2-acetylaminovaleric acid) and its protonated derivative, BISARG(p). The chemical reactivity descriptors for the systems were calculated via the Conceptual Density Functional Theory. The choice of active sites applicable to nucleophilic, electrophilic as well as radical attacks were made by linking them with Fukui functions indices, electrophilic and nucleophilic Parr functions, and the condensed Dual Descriptor Δf(r). The study found the MN12SX and N12SX density functionals to be the most appropriate in predicting the chemical reactivity of the molecular systems under study starting from the knowledge of the HOMO, LUMO, and HOMO-LUMO gap energies.

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“…In a recent publication we investigated the need of adapting the tuning when describing higher energy excited states. 34 While such novel tuning schemes can improve the accuracy in treating higher excited states, we do not expect that they affect the energetic trends due to interfacial geometry changes that are reported here. The electronic coupling between the π−π* and CT states is obtained using the fragment-charge difference (FCD) method.…”

Section: Computational Detailsmentioning

confidence: 84%

The Effect of Interfacial Geometry on Charge-Transfer States in the Phthalocyanine/Fullerene Organic Photovoltaic System

2015

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The dependence of charge-transfer states on interfacial geometry at the phthalocyanine/fullerene organic photovoltaic system is investigated. The effect of deviations from the equilibrium geometry of the donor-donor-acceptor trimer on the energies of and electronic coupling between different types of interfacial electronic excited states is calculated from first-principles. Deviations from the equilibrium geometry are found to destabilize the donor-to-donor charge transfer states and to weaken their coupling to the photoexcited donor-localized states, thereby reducing their ability to serve as charge traps. At the same time, we find that the energies of donor-to-acceptor charge transfer states and their coupling to the donor-localized photoexcited states are either less sensitive to the interfacial geometry or become more favorable due to modifications relative to the equilibrium geometry, thereby enhancing their ability to serve as gateway states for charge separation. Through these findings, we eludicate how interfacial geometry modifications can play a key role in achieving charge separation in this widely studied organic photovoltaic system.

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Calculating High Energy Charge Transfer States Using Optimally Tuned Range-Separated Hybrid Functionals

Cited by 56 publications

References 89 publications

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative

The Effect of Interfacial Geometry on Charge-Transfer States in the Phthalocyanine/Fullerene Organic Photovoltaic System

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