scholarly journals Effects of Internal Electron-Withdrawing Moieties in D–A−π–A Organic Sensitizers on Photophysical Properties for DSSCs: A Computational Study

ACS Omega ◽  
2018 ◽  
Vol 3 (1) ◽  
pp. 433-445 ◽  
Author(s):  
Chih-Chiang Chiu ◽  
Yung-Ching Sheng ◽  
Wei-Jen Lin ◽  
Ratna Juwita ◽  
Chun-Jui Tan ◽  
...  
Keyword(s):  
Computational Study ◽  
Photophysical Properties ◽  
Internal Electron ◽  
Organic Sensitizers

Comparison of P- and As-core-modified porphyrins with the parental porphyrin: a computational study

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Aleksey E. Kuznetsov
Keyword(s):  
Computational Study ◽  
Electron Delocalization ◽  
Energy Structure ◽  
Frontier Molecular Orbitals ◽  
The Core ◽  
Potential Applications ◽  
Noticeable Reduction ◽  
Internal Electron ◽  
Porphyrin Core ◽  
Homo Lumo

Abstract The first comparative DFT (B3LYP/6-31G*) study of the Zn-porphyrin and its two derivatives, ZnP(P)4 and ZnP(As)4, is reported. For all three species studied, ZnP, ZnP(P)4 and ZnP(As)4, the singlet was calculated to be the lowest-energy structure and singlet-triplet gap was found to decrease from ca. 41—42 kcal/mol for N to ca. 17—18 kcal/mol for P and to ca. 10 kcal/mol for As. Both ZnP(P)4 and ZnP(As)4 were calculated to attain very pronounced bowl-like shapes. The frontier molecular orbitals (MOs) of the core-modified porphyrins are quite similar to the ZnP frontier MOs. For the HOMO-2 of the core-modified porphyrins due to the ZnP(P)4/ZnP(As)4 bowl-like shapes we might suppose the existence of “internal” electron delocalization inside the ZnP(P)4/ZnP(As)4 “bowls”. Noticeable reduction of the HOMO/LUMO gaps was calculated for ZnP(P)4 and ZnP(As)4, by ca. 1.10 and 1.47 eV, respectively, compared to ZnP. The core-modification of porphyrins by P and especially by As was found to result in significant decrease of the charge on Zn-centers, by ca. 0.61—0.67e for P and by ca. 0.69—0.76e for As. Charges on P- and As-centers were computed to have large positive values, ca. 0.41—0.45e and ca. 0.43—0.47e, for P and As, respectively, compared to significant negative values, ca. −0.65 to −0.66e for N. The porphyrin core-modification by heavier N congeners, P and As, can noticeably modify the structures, electronic, and optical properties of porphyrins, thus affecting their reactivity and potential applications.

Origins of the photoinitiation capacity of aromatic thiols as photoinitiatiors: a computational study

2021 ◽  
Author(s):  
Volkan Fındık ◽  
Basak Koca Fındık ◽  
Viktorya Aviyente ◽  
Antonio Monari
Keyword(s):  
Free Radical ◽  
Radical Polymerization ◽  
Computational Study ◽  
Photophysical Properties ◽  
Free Radical Polymerization ◽  
Aromatic Thiols

In this work, we report the photophysical properties of three thiol derivatives, commonly used as photoinitiators in thiol–ene free radical polymerization, the ultimate goal being to rationalize the main reason behind the photoinitiation efficiency.

scholarly journals Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study

ChemPhysChem ◽  
2020 ◽  
Vol 21 (22) ◽  
pp. 2489-2505
Author(s):  
Liesbeth De Bruecker ◽  
Jonas Everaert ◽  
Pascal Van Der Voort ◽  
Christian V. Stevens ◽  
Michel Waroquier ◽  
...  
Keyword(s):  
Computational Study ◽  
Photophysical Properties ◽  
Polypyridyl Ligands

scholarly journals Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]

2018 ◽  
Vol 23 (2) ◽  
pp. 241-266 ◽  
Author(s):  
Ximena Verónica Jaramillo-Fierro ◽  
César Zambrano ◽  
Francisco Fernández ◽  
Regino Saenz-Puche ◽  
César Costa ◽  
...  
Keyword(s):  
Computational Study ◽  
Theoretical Calculations ◽  
Photophysical Properties ◽  
Vibrational Frequencies ◽  
Basis Sets ◽  
Vertical Excitation ◽  
Experimental Values ◽  
Homo Lumo ◽  
Perchlorate Hexahydrate ◽  
Good Agreement

A new Cu(I) complex constructed by reaction of trithiocyanuric acid (ttc) and copper (II) perchlorate hexahydrate has been successfully synthesized by a slow sedimentation method in a DMF solvent at room temperature. The molecular structure of the compound was elucidated by MALDI-TOFMS, UV Vis and FTIR spectroscopy, DSC-TGA analysis and magnetic susceptibility measurement. The proposed structure was corroborated by a computational study carried out with the Gaussian09 and AIMAII programs using the RB3LYP hybrid DFT functional with both 6-31G and Alhrich-TZV basis sets. The calculated vibrational frequencies values were compared with experimental FTIR values. Photophysical properties of the synthesized complex were evaluated by UV-Visible spectroscopy and compared with computed vertical excitation obtained from TDDFT. The theoretical vibrational frequencies and the UV Vis spectra are in good agreement with the experimental values. Additionally, the Frontier Molecular Orbitals (HOMO-LUMO) and the Molecular Electrostatic Potential of the complex was calculated using same theoretical approximation. The results showed the interaction between three coordinatedl igand atoms and the Cu(I) ion.

Experimental and Computational Study on Photophysical Properties of Mesoionic Chalcogenones

2021 ◽  
Author(s):  
Chubin Hu ◽  
Shiqing Huang ◽  
Zengyu Zhang ◽  
Haidan Yao ◽  
Yixin Wu ◽  
...  
Keyword(s):  
Computational Study ◽  
Photophysical Properties

A computational study of aromaticity and photophysical properties of unsymmetrical azatrioxa[8]circulenes

2017 ◽  
Vol 41 (7) ◽  
pp. 2717-2723 ◽  
Author(s):  
Gleb V. Baryshnikov ◽  
Rashid R. Valiev ◽  
Boris F. Minaev ◽  
Hans Ågren
Keyword(s):  
Computational Study ◽  
Photophysical Properties ◽  
The Impact

In the present work we have studied a series of unsymmetrical azatrioxa[8]circulenes in order to explain the impact of outer substituents and benzoannelation on photophysical constants and aromaticity of these compounds.

scholarly journals Front Cover: Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study (ChemPhysChem 22/2020)

ChemPhysChem ◽  
2020 ◽  
Vol 21 (22) ◽  
pp. 2484-2484
Author(s):  
Liesbeth De Bruecker ◽  
Jonas Everaert ◽  
Pascal Van Der Voort ◽  
Christian V. Stevens ◽  
Michel Waroquier ◽  
...  
Keyword(s):  
Computational Study ◽  
Photophysical Properties ◽  
Front Cover ◽  
Polypyridyl Ligands
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