scholarly journals DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine

Molecules ◽  
2020 ◽  
Vol 26 (1) ◽  
pp. 113
Author(s):  
Yuriy A. Zhabanov ◽  
Igor V. Ryzhov ◽  
Ilya A. Kuzmin ◽  
Alexey V. Eroshin ◽  
Pavel A. Stuzhin
Keyword(s):  
Density Functional Theory ◽  
Electron Density Distribution ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Normal Vibrations ◽  
Tddft Calculations ◽  
Use Of Time ◽  
Metal Atoms ◽  
Molecular And Electronic Structure

Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between metal atoms and nitrogen atoms has been described using the analysis of the electron density distribution in the frame of Bader’s quantum theory of atoms in molecule (QTAIM). Simulation and interpretation of electronic spectra were performed with use of time-dependent density functional theory (TDDFT) calculations. Description of calculated IR spectra was carried out based on the analysis of the distribution of the potential energy of normal vibrations by natural vibrational coordinates.

scholarly journals Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 26852-26864 ◽  
Author(s):  
Zheng Pei ◽  
Junjie Yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Tddft Calculations ◽  
Density Analysis ◽  
Dependent Density

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.

Theoretical understanding of two-photon-induced fluorescence of isomorphic nucleoside analogs

2015 ◽  
Vol 17 (15) ◽  
pp. 10053-10058 ◽  
Author(s):  
Pralok K. Samanta ◽  
Swapan K. Pati
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nucleoside Analogs ◽  
Time Dependent ◽  
Photon Absorption ◽  
Theoretical Understanding ◽  
Functional Theory ◽  
Detailed Understanding ◽  
Two Photon ◽  
Tddft Calculations

We use ab initio Density Functional Theory (DFT) and Time-dependent DFT (TDDFT) calculations for a detailed understanding of one-photon absorption (1PA) and twophoton absorption (2PA) of eight isomorphic nucleoside analogs.

scholarly journals DFT Study of Molecular and Electronic Structure of Ca(II) and Zn(II) Complexes with Porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine

2020 ◽  
Vol 21 (8) ◽  
pp. 2923 ◽  
Author(s):  
Arseniy A. Otlyotov ◽  
Igor V. Ryzhov ◽  
Ilya A. Kuzmin ◽  
Yuriy A. Zhabanov ◽  
Maxim S. Mikhailov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Electronic Absorption Spectra ◽  
Bathochromic Shift ◽  
Nbo Analysis ◽  
Functional Theory ◽  
Use Of Time ◽  
Molecular And Electronic Structure

Electronic and geometric structures of Ca(II) and Zn(II) complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The perimeter of the coordination cavity was found to be practically independent on the nature of a metal and a ligand. According to the results of the natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) calculations, Ca–N bonds possess larger ionic contributions as compared to Zn–N. The model electronic absorption spectra obtained with the use of time-dependent density functional theory (TDDFT) calculations indicate a strong bathochromic shift (~70 nm) of the Q-band with a change of Pz ligand by TTDPz for both Ca and Zn complexes. Additionally, CaTTDPz was synthesized and its electronic absorption spectrum was recorded in pyridine and acetone.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

Sign in / Sign up

Export Citation Format

Share Document