A systematic theoretical study of the electronic structures of porphyrin dimers: DFT and TD-DFT calculations on diporphyrins linked by ethane, ethene, ethyne, imine, and azo bridges

2013 ◽  
Vol 15 (43) ◽  
pp. 18951 ◽  
Author(s):  
Llew Rintoul ◽  
Shannon R. Harper ◽  
Dennis P. Arnold
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Td Dft ◽  
Porphyrin Dimers

XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study

2015 ◽  
Vol 17 (3) ◽  
pp. 2001-2011 ◽  
Author(s):  
Marco Vittorio Nardi ◽  
Roberto Verucchi ◽  
Luca Pasquali ◽  
Angelo Giglia ◽  
Giovanna Fronzoni ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Oscillator Strength ◽  
Theoretical Study ◽  
Excitation Energies ◽  
Porphyrin Macrocycle ◽  
Td Dft

NEXAFS outcomes and TD-DFT calculations pertaining to H2TPP and H2TPP(F) demonstrate the electronic inertness of b1u porphyrin macrocycle 1s → π* excitations. In fact, corresponding excitation energies, but not their oscillator strength values, are substantially unaffected upon fluorination of Ph rings.

DFT and TD-DFT Calculations on the Electronic Structures and Spectroscopic Properties of Cyclometalated Platinum(II) Complexes

2007 ◽  
Vol 111 (25) ◽  
pp. 5465-5472 ◽  
Author(s):  
Xin Zhou ◽  
Qing-Jiang Pan ◽  
Bao-Hui Xia ◽  
Ming-Xia Li ◽  
Hong-Xing Zhang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Td Dft

Copper (ii) dimers stabilized by bis(phenol) amine ligands: theoretical and experimental insights

2018 ◽  
Vol 42 (15) ◽  
pp. 12621-12631 ◽  
Author(s):  
Amit Rajput ◽  
Akhilesh Kumar ◽  
Arunava Sengupta ◽  
Priyanka Tyagi ◽  
Himanshu Arora
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Electronic Transitions ◽  
Magnetic Studies ◽  
Td Dft ◽  
Amine Ligands ◽  
Cu Complexes ◽  
Exogenous Ligand

Comparative structural and magnetic studies on the binuclear Cu complexes of 1L(2−)/2L(2−) have been done and their electronic structures and observed electronic transitions (DFT and TD-DFT calculations) rationalized. The dimer complex can be converted into the corresponding monomeric Cu(ii) complex, [1L2CuII2(X)] (X = py), by adding an exogenous ligand such as pyridine (py).

Optical limiting and singlet oxygen generation properties of phosphorus triazatetrabenzcorroles

2015 ◽  
Vol 19 (01-03) ◽  
pp. 192-204 ◽  
Author(s):  
Colin Mkhize ◽  
Jonathan Britton ◽  
John Mack ◽  
Tebello Nyokong
Keyword(s):  
Optical Properties ◽  
Dipole Moment ◽  
Dft Calculations ◽  
Singlet Oxygen ◽  
Electronic Structures ◽  
Optical Limiting ◽  
Oxygen Generation ◽  
Singlet Oxygen Generation ◽  
Td Dft ◽  
Benzene Rings

Novel phosphorus triazatetrabenzcorrole (TBC) tetrasubstituted at the α- and β-positions of the peripheral fused benzene rings with t-butylphenoxy substituents have been prepared and characterized. The effect of the substituents on the electronic structures and optical properties is investigated with TD-DFT calculations and MCD spectroscopy. The optical limiting properties have been investigated to examine whether the lower symmetry that results from the direct pyrrole–pyrrole bond and hence the permanent dipole moment that is introduced result in higher safety thresholds, relative to the values that have been reported for phthalocyanines. The suitability of the compounds for singlet oxygen applications has also been examined.

Electronic structure of CuTPP and CuTPP(F) complexes: a combined experimental and theoretical study II

2016 ◽  
Vol 18 (36) ◽  
pp. 24890-24904 ◽  
Author(s):  
Giulia Mangione ◽  
Mauro Sambi ◽  
Silvia Carlotto ◽  
Andrea Vittadini ◽  
Giovanni Ligorio ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Theoretical Study ◽  
Thick Films ◽  
Nexafs Spectroscopy ◽  
Td Dft

CuTPP and CuTPP(F) thick films deposited on Au(111) have been studied by coupling NEXAFS spectroscopy at the C/N/FK-edges and CuL2,3-edges and spin-unrestricted TD-DFT calculations.

Theoretical study on the surface stabilities, electronic structures and water adsorption behavior of the Ta3N5(110) surface

2016 ◽  
Vol 18 (11) ◽  
pp. 7938-7945 ◽  
Author(s):  
Jiajia Wang ◽  
Aibin Ma ◽  
Zhaosheng Li ◽  
Jinghua Jiang ◽  
Jianyong Feng ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Water Adsorption ◽  
Theoretical Study ◽  
Adsorption Behavior

DFT calculations were performed to study the surface stabilities, electronic structures and water adsorption behavior of the Ta3N5(100) surface.

Electronic structures of azulene-fused porphyrins as seen by magnetic circular dichroism and TD-DFT calculations

2008 ◽  
Vol 102 (3) ◽  
pp. 466-471 ◽  
Author(s):  
Katsunori Nakai ◽  
Kei Kurotobi ◽  
Atsuhiro Osuka ◽  
Masanobu Uchiyama ◽  
Nagao Kobayashi
Keyword(s):  
Circular Dichroism ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Magnetic Circular Dichroism ◽  
Td Dft ◽  
Circular Dichroïsm

Theoretical study on nanostructural modifications of the Si(111) surface

2019 ◽  
Vol 18 (01) ◽  
pp. 1950005
Author(s):  
Yue-Hang Dong ◽  
Xiao-Hui Liu ◽  
Wan-Sheng Su ◽  
Li-Zhen Zhao ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Surface Modifications ◽  
Thermal Stabilities ◽  
Functional Theory

Modified Si(111) surface with designed nanostructural modifications including grown pits, nanobars and nanoislands as well as deposited hill-, diamond- and cage-like nanoclusters were studied using density-functional theory (DFT) calculations. The thermal stabilities, electronic structures and optical properties of these various nanostructural modifications of the Si(111) surface were calculated and discussed. The results indicate that the optical absorption of the modified Si(111) surface can be enhanced by these surface modifications especially when depositing diamond-like nanoclusters on the surface.

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.

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