Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory

2016 ◽  
Vol 23 (1) ◽  
Author(s):  
Ying Huang ◽  
Chunying Rong ◽  
Ruiqin Zhang ◽  
Shubin Liu
Keyword(s):  
Density Functional ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Homo Lumo ◽  
Frontier Orbital Energy

scholarly journals Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Tao Zeng
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Density Functional ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Singlet Fission ◽  
Functional Theory ◽  
Alternant Hydrocarbon ◽  
Mirror Relation ◽  
Frontier Orbital Energy

<p>We used quantum chemistry methods at the levels of mixed-reference spin-flipping time-dependent density functional theory and multireference perturbation theory to study diboron- and diaza-doped anthracenes and phenanthrenes. This class of structures recently surged as potential singlet fission chromophores. We studied electronic structures of their excited states and clarify the reasons why they satisfy or fail to satisfy the energy criteria for singlet fission chromophores. Many studied structures have their S<sub>1</sub> states not dominated by HOMO->LUMO excitation, so that they cannot be described using the conventional two sites model. This is attributed to frontier orbital energy shifts induced by the doping and different charge transfer energies in different one-electron singlet excitations, or in other words different polarizations of hole and/or particle orbitals in their S<sub>1</sub> and T<sub>1</sub> states. There is a mirror relation between the orbital energy shifts induced by diboron- and diaza-dopings, which, together with alternant hydrocarbon pairings of occupied and unoccupied orbitals, leads to more mirror relations between the excited states' electronic structures of the two types of doped structures. </p>

scholarly journals Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Tao Zeng
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Density Functional ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Singlet Fission ◽  
Functional Theory ◽  
Alternant Hydrocarbon ◽  
Mirror Relation ◽  
Frontier Orbital Energy

<p>We used quantum chemistry methods at the levels of mixed-reference spin-flipping time-dependent density functional theory and multireference perturbation theory to study diboron- and diaza-doped anthracenes and phenanthrenes. This class of structures recently surged as potential singlet fission chromophores. We studied electronic structures of their excited states and clarify the reasons why they satisfy or fail to satisfy the energy criteria for singlet fission chromophores. Many studied structures have their S<sub>1</sub> states not dominated by HOMO->LUMO excitation, so that they cannot be described using the conventional two sites model. This is attributed to frontier orbital energy shifts induced by the doping and different charge transfer energies in different one-electron singlet excitations, or in other words different polarizations of hole and/or particle orbitals in their S<sub>1</sub> and T<sub>1</sub> states. There is a mirror relation between the orbital energy shifts induced by diboron- and diaza-dopings, which, together with alternant hydrocarbon pairings of occupied and unoccupied orbitals, leads to more mirror relations between the excited states' electronic structures of the two types of doped structures. </p>

Thiazole as a weak electron-donor unit to lower the frontier orbital energy levels of donor–acceptor alternating conjugated materials

2013 ◽  
Vol 49 (85) ◽  
pp. 9938 ◽  
Author(s):  
Elena Zaborova ◽  
Patricia Chávez ◽  
Rony Bechara ◽  
Patrick Lévêque ◽  
Thomas Heiser ◽  
...  
Keyword(s):  
Electron Donor ◽  
Energy Levels ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Conjugated Materials ◽  
Donor Acceptor ◽  
Weak Electron ◽  
Frontier Orbital Energy

scholarly journals Multiple Charge Transfer States in Donor–Acceptor Heterojunctions with Large Frontier Orbital Energy Offsets

2019 ◽  
Vol 31 (17) ◽  
pp. 6808-6817 ◽  
Author(s):  
Saeed-Uz-Zaman Khan ◽  
Giacomo Londi ◽  
Xiao Liu ◽  
Michael A. Fusella ◽  
Gabriele D’Avino ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Donor Acceptor ◽  
Multiple Charge ◽  
Frontier Orbital Energy

A Density Functional Theory Study on the Ozone Oxidation of Sulfonamide Antibiotics

2015 ◽  
Vol 18 (1) ◽  
Author(s):  
Jung Sik Won ◽  
Jutamas Kaewsuk ◽  
Jun Ho Jo ◽  
Dong-Hee Lim ◽  
Gyu Tae Seo
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Energy Gap ◽  
Pharmaceutical Compounds ◽  
Orbital Energy ◽  
Sulfonamide Antibiotics ◽  
Functional Theory ◽  
Ozone Oxidation ◽  
Homo Lumo

AbstractThe electronic structures of sulfonamide antibiotics (the ground state and the lowest singlet excited-state geometries) have been investigated by using density functional theory (DFT) simulations. Experimental studies on the removal of sulfamethazine, sulfathiazole and sulfamethoxazole by ozone have also been conducted by using liquid chromatography with tandem mass spectrometric detection (LC/MS/MS). The calculated ground and excited state geometries exhibited low energy of the inter-ring bonds, which suggests the weakest bonds that can be broken during the ozone oxidation process. The orbital energy calculations (HOMO-LUMO and its energy gap) demonstrate that the smaller HOMO-LUMO energy gap, the higher reactivity toward ozone oxidation. Additionally, the current study suggests potential products of the three pharmaceutical compounds based on their electronic properties, which may help better understand the unknown reaction pathways of the pharmaceutical compounds.

Fine tuning of frontier orbital energy levels in dithieno[3,2-b:2′,3′-d]silole-based copolymers based on the substituent effect of phenyl pendants

Polymer ◽  
2014 ◽  
Vol 55 (9) ◽  
pp. 2139-2145 ◽  
Author(s):  
Tomoyuki Ikai ◽  
Tomoya Kudo ◽  
Masahiro Nagaki ◽  
Tomoyuki Yamamoto ◽  
Katsuhiro Maeda ◽  
...  
Keyword(s):  
Substituent Effect ◽  
Energy Levels ◽  
Fine Tuning ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Frontier Orbital Energy

A–D–A-type S,N-heteropentacene-based hole transport materials for dopant-free perovskite solar cells

2015 ◽  
Vol 3 (34) ◽  
pp. 17738-17746 ◽  
Author(s):  
Christopher Steck ◽  
Marius Franckevičius ◽  
Shaik Mohammed Zakeeruddin ◽  
Amaresh Mishra ◽  
Peter Bäuerle ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Levels ◽  
Power Conversion ◽  
Perovskite Solar Cells ◽  
Hole Transport ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Conversion Efficiencies ◽  
Frontier Orbital Energy

Heteropentacene-based A–D–A type hole transport materials with suitable frontier orbital energy levels were synthesized and used in perovskite solar cells showing power conversion efficiencies up to 11.4%.

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