ArticleMolecules (Basel, Switzerland)2020
DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed, 12 citations in OpenAlex.
- Molecular and Electronic Structures of Macrocyclic Compounds Formed at Template Synthesis in the M(II)-Thiocarbohydrazide-Diacetyl Triple Systems: A Quantum-Chemical Analysis by DFT Methods.Molecules (Basel, Switzerland) · 2023Article
- DFT Study of Molecular Structure, Electronic and Vibrational Spectra of Tetrapyrazinoporphyrazine, Its Perchlorinated Derivative and Their Al, Ga and In Complexes.International journal of molecular sciences · 2022Article
- Investigation of Structural and Optical Properties of Some [1,4]Dithiine-porphyrazine Dyes.Molecules (Basel, Switzerland) · 2022Article
- DFT Study of the Molecular and Electronic Structure of Metal-Free Tetrabenzoporphyrin and Its Metal Complexes with Zn, Cd, Al, Ga, In.International journal of molecular sciences · 2022Article
- Molecular Structure, Thermodynamic and Spectral Characteristics of Metal-Free and Nickel Complex of Tetrakis(1,2,5-thiadiazolo)porphyrazine.Molecules (Basel, Switzerland) · 2021Article
- Experimental and Theoretical Study of the Effects of Rare Earth Elements on Growth and Chlorophyll of Alfalfa (Frontiers in plant science · 2021Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
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.
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