Relating molecular descriptors to frontier orbital energy levels, singlet and triplet excited states of fused tricyclics using machine learning

2021 ◽  
Vol 105 ◽  
pp. 107891
Author(s):  
Kai Lin Woon ◽  
Zhao Xian Chong ◽  
Azhar Ariffin ◽  
Chee Seng Chan
Keyword(s):  
Machine Learning ◽  
Excited States ◽  
Molecular Descriptors ◽  
Energy Levels ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Triplet Excited States ◽  
Frontier Orbital Energy

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

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%.

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>

Electrochemical Considerations for Determining Absolute Frontier Orbital Energy Levels of Conjugated Polymers for Solar Cell Applications

2011 ◽  
Vol 23 (20) ◽  
pp. 2367-2371 ◽  
Author(s):  
Claudia M. Cardona ◽  
Wei Li ◽  
Angel E. Kaifer ◽  
David Stockdale ◽  
Guillermo C. Bazan
Keyword(s):  
Solar Cell ◽  
Conjugated Polymers ◽  
Energy Levels ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
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>

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