MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer

2013 ◽  
Vol 17 (06n07) ◽  
pp. 489-500 ◽  
Author(s):  
John Mack ◽  
Xu Liang ◽  
Tatiana V. Dubinina ◽  
Larisa G. Tomilova ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Singlet Oxygen ◽  
Magnetic Circular Dichroism ◽  
Basis Sets ◽  
Naphthalene Ring ◽  
B3lyp Functional ◽  
Td Dft

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of an alkyl-substituted naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer. An analysis of the MCD spectrum of the naphthalene-ring-bridged dimer relative to those of benzene-bridged compounds reported previously, demonstrates that there is a significantly weaker interaction between the two phthalocyanine rings. TD-DFT results obtained using the B3LYP functional with 6–31G basis sets were found to be problematic. Closer agreement with the experimental data is obtained when the CAM-B3LYP functional is used instead. The naphthalene-ring-bridged compound is found to be unsuitable for use as a photosensitizer for the formation of singlet oxygen, because the ΦT values are negligible.

MCD spectroscopy and TD-DFT calculations of low-symmetry acenaphthoporphyrins with dual fluorescence

2013 ◽  
Vol 17 (10) ◽  
pp. 996-1007 ◽  
Author(s):  
John Mack ◽  
Jun Nakamura ◽  
Tetsuo Okujima ◽  
Hiroko Yamada ◽  
Hidemitsu Uno ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Magnetic Circular Dichroism ◽  
Emission Spectra ◽  
Dual Fluorescence ◽  
Band Region ◽  
Td Dft ◽  
Sign Sequence ◽  
Low Symmetry

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of low-symmetry acenaphthoporphyrins with AAAB, ABAB and AABB structures. Evidence for dual fluorescence caused by tautomerism has been identified in the emission spectra of the AAAB and ABAB compounds. The sign sequences observed for the Q and B bands in the MCD spectra have been used to validate the results of the TD-DFT calculations. An anomalous +/- sign sequence is observed in the B band region with ascending energy similar to that reported previously for metal tetraphenyltetraacenaphthoporphyrin complexes.

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.

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.

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

2015 ◽  
Vol 42 ◽  
pp. 351-360 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
P.N. Shkumat ◽  
G.L. Myronchuk ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Dft Calculations

Optical and nonlinear optical properties of Ln(Tp)2, where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study

2019 ◽  
Vol 43 (36) ◽  
pp. 14377-14389 ◽  
Author(s):  
Douniazed Hannachi ◽  
Mohamed Fahim Haroun ◽  
Ahlem Khireddine ◽  
Henry Chermette
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Rare Earths ◽  
Magnetic Moment ◽  
Nonlinear Optical ◽  
Dft Study ◽  
Dynamic Polarizability ◽  
Td Dft ◽  
Borate Complexes

DFT calculations of electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability and hyperpolarizability of Ln(Tp)2 (Ln = rare earths, Tp = ring-unsubstituted tris(pyrazolyl)borate) complexes.

Electronic structure and second-order nonlinear optical properties of linear [3]spirobifluorenylene compounds

2020 ◽  
Vol 44 (25) ◽  
pp. 10484-10491 ◽  
Author(s):  
Li-jing Gong ◽  
Cheng Ma ◽  
Chun-ping Li ◽  
Jin-kai Lv ◽  
Xiang-yu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Property ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical property of the studied compounds were studied with the aid of the DFT calculations.

scholarly journals Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds

RSC Advances ◽  
2020 ◽  
Vol 10 (24) ◽  
pp. 13984-13990 ◽  
Author(s):  
Li-jing Gong ◽  
Cheng Ma ◽  
Wan-feng Lin ◽  
Jin-kai Lv ◽  
Xiang-yu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Property ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical property of the studied compounds were studied with the aid of the DFT calculations.

Electronic structure of the S1state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

2013 ◽  
Vol 34 (12) ◽  
pp. 987-1004 ◽  
Author(s):  
Karina Kornobis ◽  
Neeraj Kumar ◽  
Piotr Lodowski ◽  
Maria Jaworska ◽  
Piotr Piecuch ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Td Dft

Electronic structure and optical properties of Cs 2 HgCl 4 : DFT calculations and X-ray photoelectron spectroscopy measurements

2016 ◽  
Vol 60 ◽  
pp. 169-180 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
O.V. Parasyuk ◽  
A.O. Fedorchuk ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
X Ray
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