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

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.

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.

Pyridone substituted phthalocyanines: Photophysico-chemical properties and TD-DFT calculations

2018 ◽  
Vol 22 (01n03) ◽  
pp. 25-31 ◽  
Author(s):  
Şaziye Abdurrahmanoğlu ◽  
Mevlüde Canlıca ◽  
John Mack ◽  
Tebello Nyokong
Keyword(s):  
Electronic Structure ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Chemical Properties ◽  
Quantum Yields ◽  
Visible Absorption ◽  
H Nmr ◽  
Td Dft ◽  
Ft Ir ◽  
Uv Visible

4-(6-methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yloxy)phthalonitrile has been used to prepare a novel Zn(II) phthalocyanines with four peripheral pyridone substituents. The compound has been characterized by UV-visible absorption, FT-IR and [Formula: see text]H-NMR spectroscopy, elemental analysis and MALDI-TOF mass spectroscopy. The fluorescence, triplet quantum and singlet oxygen quantum yields have been determined and TD-DFT calculations have been used to identify trends in the electronic structure.

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.

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.

DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer

2021 ◽  
Vol 140 (8) ◽  
Author(s):  
Carolina Barrientos-Salcedo ◽  
Maricarmen Lara-Rodríguez ◽  
Linda Campos-Fernández ◽  
Martha Legorreta-Herrera ◽  
Isabel Soto-Cruz ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Cytotoxic Effect ◽  
Structure Evaluation

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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