DFT analysis and electronic properties, and synthesis of tetra (9-phenyl-9H-xanthen-9-yl) oxy peripheral-substituted zinc phthalocyanine

Solğun, Derya Güngördü; Keskin, Mehmet Salih; Yıldıko, Ümit; Ağırtaş, Mehmet Salih

doi:10.1007/s11696-020-01087-4

Cited by 20 publications

(9 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…HOMO and LUMO are defined as the chemical structure in the major orbitals [18]. The electron donating and receiving capacity is defined by the HOMO and LUMO energy properties [19].…”

Section: Homo and Lumo Analysismentioning

confidence: 99%

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

BAĞLAN>

Yıldıko

GÖREN>

2023

Eskişehir Teknik Üniversitesi Bilim Ve Teknoloji Dergisi B - Teorik Bilimler

View full text Add to dashboard Cite

The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, and the DFT/B3LYP approach was used to optimize the structure. The energy gap of the molecule has been calculated using the lowest unoccupied molecular orbital (LUMO) with the highest occupied molecular orbital (HOMO). The stability and charge delocalization of the Title molecule have been investigated using natural bond orbital (NBO) analysis. The dipole moment, polarizability, and first-order hyperpolarizability, as well as the molecular electrostatic potentially (MEP) and thermodynamic features, have been used to compute the nonlinear optical (NLO) behavior of the title molecule. The Schrödinger program was used to conduct molecular docking works to determine information about the interactions between the AChE and BChE enzymes and the chemical. In addition, a molecular docking study was analyzed for compounds PEP with AChE and BChE synthase binding protenins (PDB:4M0E) and (PDB:6SAM) using the Discovery Studio 2021 Client program. Compound AChE showed -7.105 kcal/mol while compounds BChE showed a inding score of -7.784 kcal/mol.

show abstract

“…HOMO and LUMO are defined as the chemical structure in the major orbitals [18]. The electron donating and receiving capacity is defined by the HOMO and LUMO energy properties [19].…”

Section: Homo and Lumo Analysismentioning

confidence: 99%

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

BAĞLAN>

Yıldıko

GÖREN>

2023

Eskişehir Teknik Üniversitesi Bilim Ve Teknoloji Dergisi B - Teorik Bilimler

View full text Add to dashboard Cite

show abstract

“…The optimal structural parameters estimated using the DFT/CAM-B3LYP/SDD and PBEPBE/LanL2DZ level of theory are given in [21,22] Table 1. The two methods and base sets were used to compare the bond lengths and angles between the optimized molecule atoms.…”

Section: Structure Details and Analysismentioning

confidence: 99%

Computational Investigation of 5.5'',7''-trihydroxy-3,7-dimethoxy-4'-4''-O-biflavone from Flavonoids Using DFT Calculations and Molecular Docking

2022

View full text Add to dashboard Cite

The structural characterization of the 5.5",7"-trihydroxy-3,7-dimethoxy-4'-4"-O-biflavone (TDOB) molecule was done in this study. Based on the molecule's stable phase geometry, entire calculations were done by use of the detailed CAM-B3LYP and PBEPBE approach with SDD and LanL2DZ. In addition, a variety of HOMO-LUMO energy ranges, natural bond inter-orbital and inter-orbital interactions, and electro-static surface mapping operations were as well carried out. The specific binding location and mechanism of the ligand on the protein were studied using molecular docking. In the study, affinity scores for TDOB-AKR1B1 (Aldose Reductase) (PDB: 4ICC) and (PDB: 4IGS) were found to be -8.559 cal/mol and -5.461 cal/mol, respectively. 4ICC receptor binding score was found to be greater. The inhibitory properties of TDOB were investigated against the enzymes 4ICC and 4IGS, both of which showed effective inhibition.

show abstract

“…Numerous studies have been carried out to theoretically examine the electronic structure of the conjugate π system of phthaloyl composites (Zagal et al, 2010;Cabir et al, 2019;Lo et al, 2020;). Density functional theory (DFT) appropriately represents the preferred approach for modeling medium and large molecules with emerging results (Güngördü Solğun et al, 2019;Solğun et al, 2020;Solğun et al, 2021). However, HOMO and LUMO energies calculated using DFT and TD-DFT methods demonstrate dielectric characteristics and specific interactions in a molecule.…”

Section: Introductionmentioning

confidence: 99%

THBF Bileşiğinin Insiliko Moleküler Yerleştirme Çalışmaları: TD-DFT Simülasyonları ve İlaç Tasarımı

Tekeş

Ata

Tanrıverdı

et al. 2021

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

View full text Add to dashboard Cite

In this study, we present a detailed TD-DFT study based on the B3LYP / 6-311G (d, p) and electronic properties of geometric structures of 4 -((2R, 3S) -2, 3, 4-trihydroxybutoxy) phthalonitrile. The study was expanded to HOMO-LUMO analysis to calculate energy gap (Δ), Ionization potential (I), Electron Affinity (A), Global Hardness (η), Chemical Potential (μ), Global Electrophilicity (ω), Electronegicity (ε). Calculated HOMO and LUMO energy reveal charge transfers that occur within the molecule. The results were shown with graphs, tables, and figures. Nonlinear properties of the compound have been determined. Molecular docking was achieved to probe the complete binding site and binding mechanism of the ligand-protein interactions.

show abstract

DFT analysis and electronic properties, and synthesis of tetra (9-phenyl-9H-xanthen-9-yl) oxy peripheral-substituted zinc phthalocyanine

Cited by 20 publications

References 33 publications

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

Computational Investigation of 5.5'',7''-trihydroxy-3,7-dimethoxy-4'-4''-O-biflavone from Flavonoids Using DFT Calculations and Molecular Docking

THBF Bileşiğinin Insiliko Moleküler Yerleştirme Çalışmaları: TD-DFT Simülasyonları ve İlaç Tasarımı

Contact Info

Product

Resources

About