Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative

Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative

Abstract We present here the FT-IR, DFT computation, XRD, optical, and photophysical characterization of a heterocyclic compound with thienopyrimidine and pyran moieties. TD-DFT/DMOl3 and TD-DFT/CASTEP computations were used to study the geometry of isolated and dimer molecules and their optical beh...

Full description

Bibliographic Details
Main Authors:	Amina A. Abozeed, Osama Younis, Ahmed F. Al-Hossainy, Nada Abd El-Mawla, Mostafa Sayed, Adel M. Kamal El-dean, Mahmoud S. Tolba
Format:	Article
Language:	English
Published:	Nature Portfolio 2022-09-01
Series:	Scientific Reports
Online Access:	https://doi.org/10.1038/s41598-022-19840-y

Similar Items

Preparation of hybrid conducting polymers blend nanocomposite for energy conversion using experimental data and TD-DFT/DMOl3 computations
by: Mohamed Shafick Zoromba, et al.
Published: (2023-03-01)

Synthesis and Cytotoxic Activity of New Thiazolopyrimidine Sugar Hydrazones and Their Derived Acyclic Nucleoside Analogues
by: Ebtesam A. Basiony, et al.
Published: (2020-01-01)

Diarylation of thiazolopyrimidines by laccase and their in vitro evaluation as antitumor agents
by: Mansour Shahedi, et al.
Published: (2022-12-01)

Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols
by: Marine Lebel, et al.
Published: (2022-01-01)

Thiazolopyrimidine as a Promising Anticancer Pharmacophore: In Silico Drug Design, Molecular Docking and ADMET Prediction Studies
by: Omar A. El-Khouly, et al.
Published: (2022-11-01)

A rational synthesis of a novel imidazo[4,5-f][1,10]phenanthroline templated Schiff base: Characterization, photoluminescence and DFT/TD-DFT study
by: S. Karslıoğlu, et al.
Published: (2017-07-01)

Thiazolopyrimidine derivatives as novel class of small molecule tyrosinase inhibitor
by: Nastaran Ghasemi, et al.
Published: (2023-11-01)

Enhanced energy transfer from diolefinic laser dyes to meso-tetrakis (4-sulfonatophenyl) porphyrin immobilized on silver nanoparticles: DFT, TD-DFT and spectroscopic studies
by: AboAlhasan, Ahmed A., et al.
Published: (2022)

Enhanced energy transfer from diolefinic laser dyes to meso-tetrakis (4-sulfonatophenyl) porphyrin immobilized on silver nanoparticles: DFT, TD-DFT and spectroscopic studies
by: Ahmed A. AboAlhasan, et al.
Published: (2022-07-01)

DFT/TD-DFT Study of D–?–A dyes explore the NLO properties
by: Aqeel Ali, et al.
Published: (2023-06-01)

DFT and TD-DFT investigation of calix[4]arene interactions with TFSI− ion
by: B. Gassoumi, et al.
Published: (2019-11-01)

Antioxidant Properties of Synthesized Bicyclic Thiazolopyrimidine Derivatives as Possible Therapeutic Agents
by: Darinka Gjorgieva Ackova, et al.
Published: (2018-12-01)

Synthesis and Anticancer Activity of New 1-Thia-4-azaspiro[4.5]decane, Their Derived Thiazolopyrimidine and 1,3,4-Thiadiazole Thioglycosides
by: Eman M. Flefel, et al.
Published: (2017-01-01)

Microwave Assisted Synthesis of Some New Thiazolopyrimidine, Thiazolodipyrimidine and Thiazolopyrimidothiazolopyrimidine Derivatives with Potential Antioxidant and Antimicrobial Activity
by: Mahmoud A. Amin, et al.
Published: (2012-08-01)

Solid-State Luminescent Materials Containing Both Indole and Pyrimidine Moieties: Design, Synthesis, and Density Functional Theory Calculations
by: Osama Younis, et al.
Published: (2022-04-01)

A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity
by: Xiangrui Yu, et al.
Published: (2022-04-01)

Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies
by: Reda M. El-Shishtawy, et al.
Published: (2016-04-01)

A dmol3 study on the synthesis of chalcones from acetophenone and benzaldehyde with diffrent position of hydroxy group /
by: Farhah Kamarudin, 1991-, author, et al.
Published: (2016)

A dmol3 study on the synthesis of chalcones from acetophenone and benzaldehyde with diffrent position of hydroxy group /
by: Farhah Kamarudin, 1991-, author
Published: (2016)

Study of second phase in bioabsorbable magnesium alloys: Phase stability evaluation via Dmol3 calculation
by: Huazhe Yang, et al.
Published: (2013-11-01)

DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles
by: Francesco Muniz-Miranda, et al.
Published: (2022-08-01)

Proton-transfer reactions of Re(II)-nitrosyl complexes: Potentiometric studies, DFT and TD-DFT calculations
by: Karolina Soca Rosas, et al.
Published: (2022-01-01)

Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study
by: H.Y. Ammar, et al.
Published: (2019-10-01)

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations
by: Alireza Soltani, et al.
Published: (2017-03-01)

DFT and TD-DFT studies of halogens adsorption on cobalt-doped porphyrin: Effect of the external electric field
by: H.M. Badran, et al.
Published: (2021-04-01)

Chalcone Based Colorimetric Sensor for Anions: Experimental and TD-DFT Study
by: Adita Silvia Fitriana, et al.
Published: (2016-03-01)

An efficient synthesis towards the core of Crinipellin: TD-DFT and docking studies
by: Raghaba Sahu, et al.
Published: (2021-02-01)

A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications
by: Remi Nkeih Tamighang, et al.
Published: (2023-01-01)

Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum
by: Bruno Nunes Cabral Tenorio, et al.
Published: (2022-02-01)

Investigation of FRET from organic dyes to silver nanoparticles and structural properties using the DFT/TD-DFT approach
by: HR Deepa, et al.
Published: (2022-06-01)

A DFT and TD-DFT study on emodin and purpurin and their functionalized molecules to produce promising organic semiconductor materials
by: Zemzem Ali, et al.
Published: (2022-07-01)

Synthesis, Cholinesterase Inhibitory Activity And Molecular Docking Study Of Piperidone-Grafted Pyrimidine And Thiazolopyrimidine Derivatives
by: Basiri, Alireza
Published: (2014)

Molecular Modelling Based on TD-DFT Applied to UV Spectra of Coumarin Derivatives
by: Mokhamat Ariefin, et al.
Published: (2023-07-01)

A TD-DFT Study on the Photo-Physicochemical Properties of Chrysophanol from Rheum
by: Dezhan Chen, et al.
Published: (2009-07-01)

TD-DFT Insight into Photodissociation of Co-C Bond in Coenzyme B12
by: Pawel Michal Kozlowski, et al.
Published: (2014-02-01)

Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and Silicon
by: Fatemeh Mollaamin, et al.
Published: (2023-05-01)

A TD-DFT-Based Study on the Attack of the OH· Radical on a Guanine Nucleotide
by: João Santiago, et al.
Published: (2022-09-01)

Spin Orbit Coupling in Orthogonal Charge Transfer States: (TD-)DFT of Pyrene—Dimethylaniline
by: Shivan Bissesar, et al.
Published: (2022-01-01)

Application of DFT/TD-DFT Frameworks in the Drug Delivery Mechanism: Investigation of Chelated Bisphosphonate with Transition Metal Cations in Bone Treatment
by: Fatemeh Mollaamin, et al.
Published: (2023-02-01)

Theoretical design of low bandgap donor–acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study
by: Said A.H. Vuai, et al.
Published: (2021-01-01)