Photophysical and electrochemical properties of two trans-A2B-corroles: differences between phenyl or pyrenyl groups at the meso-10 position

2020 ◽  
Vol 22 (29) ◽  
pp. 16965-16977 ◽  
Author(s):  
Thiago V. Acunha ◽  
Henrique F. V. Victória ◽  
Klaus Krambrock ◽  
Amanda C. Marques ◽  
Luiz Antônio S. Costa ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electrochemical Properties ◽  
Photophysical Properties ◽  
Electrochemical Analysis ◽  
Molecular Structures ◽  
Td Dft

The photophysical properties of two meso–trans-A2B-type corroles containing phenyl or pyrenyl units were reported in this study. TD-DFT calculations and electrochemical analysis were conducted to better understand the corrole molecular structures.

Synthesis and photophysical properties of extended π conjugated naphthalimides

2017 ◽  
Vol 16 (4) ◽  
pp. 539-546 ◽  
Author(s):  
C. Rémy ◽  
C. Allain ◽  
I. Leray
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
Photoinduced Charge Transfer ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Td Dft ◽  
Photoinduced Charge

A series of π conjugated naphthalimide derivatives were prepared. Compounds display efficient photoinduced charge transfer in solution which was rationalized by time-resolved spectroscopy and modelled by TD-DFT calculations.

Tuning Excited States of Bipyridyl Platinum(II) Chromophores with π-Bonded Catecholate Organometallic Ligands: Synthesis, Structures, TD-DFT Calculations, and Photophysical Properties

2014 ◽  
Vol 53 (13) ◽  
pp. 6624-6633 ◽  
Author(s):  
Jamal Moussa ◽  
Lise-Marie Chamoreau ◽  
Alessandra Degli Esposti ◽  
Maria Pia Gullo ◽  
Andrea Barbieri ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Photophysical Properties ◽  
Td Dft

Synthesis, crystal structure, DFT/TDDFT calculation, photophysical properties and DNA binding studies of morpholino moiety ligand based two Cu(ii) complexes in combination with carboxylates

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60487-60501 ◽  
Author(s):  
Aparup Paul ◽  
Soumen Mistri ◽  
Apurba Bhunia ◽  
Soumen Manna ◽  
Horst Puschmann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dna Binding ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
Binding Constants ◽  
Binding Studies ◽  
Td Dft ◽  
Dna Binding Studies ◽  
Ct Dna

Two Cu(II) compounds have been characterized by structure analyses and DFT/TD-DFT calculations. Both the complexes potentially bind with CT-DNA and corresponding binding constants are in the order of 105 M−1.

π-Extended Helical Nanographenes: Synthesis and Photophysical Properties of Naphtho[1,2-a]pyrenes

2020 ◽  
Author(s):  
Paban Sitaula ◽  
Ryan Malone ◽  
Giovanna Longhi ◽  
Sergio Abbate ◽  
Eva Gualtieri ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Photophysical Properties ◽  
Enantiomeric Separation ◽  
Efficient Synthesis ◽  
Broad Scope ◽  
Td Dft ◽  
Pyrene Derivatives

A mild and efficient synthesis of a broad scope of substituted naphtho[1,2-<i>a</i>]pyrene derivatives was accomplished in good yields using an InCl<sub>3</sub>/AgNTf<sub>2</sub>-mediated two-fold alkyne benzannulation reaction. HPLC enantiomeric separation was achieved and the interconversion barriers have been determined. The ECD spectra of two derivatives were recorded and interpreted through TD-DFT calculations. Raman spectra were also recorded and predicted through DFT calculations.

Push-pull type Co(III)corroles: Synthesis, electronic structure and electrochemical catalysis

2021 ◽  
pp. A-I
Author(s):  
Yingjie Niu ◽  
Weihua Zhu ◽  
John Mack ◽  
Nadine Dubazana ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Electrochemical Properties ◽  
Rational Design ◽  
Structure Property ◽  
Electrochemical Catalysis ◽  
Highly Efficient ◽  
Structure Property Relationships ◽  
Td Dft ◽  
Push And Pull

The rational design and preparation of three A2B type Co(III)triarylcorroles with push- and pull-substituents are reported. The structure-property relationships were identified by comparing their optically spectroscopic and electrochemical properties to trends predicted in DFT and TD-DFT calculations. The results demonstrate that the Co(III)triarylcorroles are highly efficient catalysts for electrocatalyzed hydrogen evolutions (HERs) and oxygen reductions (ORRs), and that their reactivity can be modulated by changing the meso-B-substituent of the Co(III)Corroles.

scholarly journals Photophysical properties of tetraphenylporphyrinsubphthalocyanine conjugates

2016 ◽  
Vol 20 (01n04) ◽  
pp. 1-20 ◽  
Author(s):  
Muthumuni Managa ◽  
John Mack ◽  
Daniel Gonzalez-Lucas ◽  
Sonia Remiro-Buenamañana ◽  
Charmaine Tshangana ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Spectroscopy ◽  
Electronic Structures ◽  
Magnetic Circular Dichroism ◽  
Photophysical Properties ◽  
Fluorescence Emission ◽  
Significant Extent ◽  
Td Dft ◽  
Circular Dichroïsm

Novel tetraphenylporphyrin-subphthalocyanine conjugates have been prepared and characterized. An analysis of their optical spectroscopy and electronic structures using fluorescence emission and magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations, demonstrates that the two chromophores do not interact to any significant extent.

scholarly journals Photophysical Properties and Electronic Structure of Symmetrical Curcumin Analogues and Their BF2 Complexes, Including a Phenothiazine Substituted Derivative

Symmetry ◽  
2021 ◽  
Vol 13 (12) ◽  
pp. 2299
Author(s):  
Emese Gál ◽  
Levente Csaba Nagy
Keyword(s):  
Theoretical Study ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Molecular Structures ◽  
Excitation Energies ◽  
Dft Methods ◽  
Conjugated Systems ◽  
Vertical Excitation ◽  
Td Dft ◽  
The One

Symmetrically substituted curcumin analogue compounds possess electron donor moieties at both ends of the conjugated systems; their difluoroboron complexes were synthesized, and their structures were fully characterized. A novel compound with enhanced photophysical properties bearing phenothiazine moieties is reported. The introduction of BF2 into the molecular structures resulted in bathochromic shifts both in the absorption and emission spectra, indicating that the π-conjugation was more extended than the one in the initial compounds. The solvatochromic effects were studied, which in case of the phenothiazinyl-curcumin BF2 complex was the most notable. Theoretical study of the investigated compounds was carried out using DFT and TD-DFT methods to evaluate the ground state geometries and vertical excitation energies.

π-Extended Helical Nanographenes: Synthesis and Photophysical Properties of Naphtho[1,2-a]pyrenes

2020 ◽  
Author(s):  
Paban Sitaula ◽  
Ryan Malone ◽  
Giovanna Longhi ◽  
Sergio Abbate ◽  
Eva Gualtieri ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Photophysical Properties ◽  
Enantiomeric Separation ◽  
Efficient Synthesis ◽  
Broad Scope ◽  
Td Dft ◽  
Pyrene Derivatives

A mild and efficient synthesis of a broad scope of substituted naphtho[1,2-<i>a</i>]pyrene derivatives was accomplished in good yields using an InCl<sub>3</sub>/AgNTf<sub>2</sub>-mediated two-fold alkyne benzannulation reaction. HPLC enantiomeric separation was achieved and the interconversion barriers have been determined. The ECD spectra of two derivatives were recorded and interpreted through TD-DFT calculations. Raman spectra were also recorded and predicted through DFT calculations.

Rational design of cyclopenta[b]naphthalenes for better optoelectronic applications and their photophysical properties using DFT/TD-DFT methods

RSC Advances ◽  
2016 ◽  
Vol 6 (50) ◽  
pp. 44569-44577 ◽  
Author(s):  
Rajangam Jagadeesan ◽  
Gunasekaran Velmurugan ◽  
Ponnambalam Venuvanalingam
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Rational Design ◽  
Photophysical Properties ◽  
Dft Methods ◽  
Td Dft ◽  
Optoelectronic Applications

The optical properties of cyclopenta[b]naphthalenes (CPNs) can be fine-tuned by suitable substitutions and DFT calculations show that they can make efficient OLEDs.

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