DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex

2015 ◽  
Vol 2 (8) ◽  
pp. 771-779 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Mizuki Asaoka ◽  
Koji Miyagi ◽  
Toru Matsui ◽  
Masayuki Nihei ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Physical Properties ◽  
Electronic Structures ◽  
Electron Excitation ◽  
Dft Studies ◽  
Td Dft ◽  
Molecular Square ◽  
Square Complex

The electronic structures and physical properties of [Co2Fe2(CN)6(tp*)2(dtbbpy)4](PF6)2·2MeOH are investigated by DFT and TD-DFT calculations.

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 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

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.

MCD spectroscopy and TD-DFT calculations of magnesium tetra-(15-crown-5-oxanthreno)-phthalocyanine

2016 ◽  
Vol 20 (01n04) ◽  
pp. 505-513 ◽  
Author(s):  
John Mack ◽  
Scebi Mkhize ◽  
Evgeniya A. Safonova ◽  
Alexander G. Martynov ◽  
Yulia G. Gorbunova ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Additional Insight ◽  
Visible Absorption ◽  
Model Complexes ◽  
B3lyp Functional ◽  
Td Dft ◽  
Uv Visible ◽  
Insight Into

An analysis of the MCD spectroscopy and TD-DFT calculations of magnesium tetra-(15-crown-5-oxanthreno)-phthalocyanine is reported. This study provides a reassessment of an earlier study on the nature of the bands in UV-visible absorption spectra of magnesium and zinc tetra-(15-crown-5-oxanthreno)-phthalocyanine that was based on an analysis of TD-DFT calculations for a series of model complexes with the B3LYP functional. A detailed analysis of MCD spectral data and TD-DFT calculations with the CAM-B3LYP functional for the complete Mg(II) complex provides an additional insight into the optical properties and electronic structures of tetra-(15-crown-5-oxanthreno)-phthalocyanines. Thus, the bands in the Q-band region are reassigned as being due exclusively to the Q transition of Gouterman’s 4-orbital model, since intense pseudo-[Formula: see text] terms are observed in the MCD spectrum in a spectral region that had previously been assigned as charge transfer bands.

Sign in / Sign up

Export Citation Format

Share Document