Synthesis, crystal structure, DFT, Hirshfeld surface, 3D energy frameworks analysis and molecular docking of pyrimidine derivative: A theoretical and experimental approach

Synthesis, crystal structure, DFT, Hirshfeld surface, 3D energy frameworks analysis and molecular docking of pyrimidine derivative: A theoretical and experimental approach

Using X-ray diffraction, FT-IR, 1H, 13C NMR, and UV–Vis spectra as well as theoretical DFT calculations, Ethyl-2-methyl-4-phenyl-3,4-dihydro-2H-benzo[4,5]thiazolo-[3,2-a]pyrimidine-3-carboxylate (T[3,2-a]P) has been synthesized and characterized. Physicochemical characteristics have been compared to...

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Bibliographic Details
Main Authors: Aysha Fatima, Ghazala Khanum, Nazia Siddiqui, S. Muthu, Mohd Afzal, R.J. Butcher, Sanjay Kumar Srivastava, Saleem Javed
Format: Article
Language:English
Published: Elsevier 2023-12-01
Series:Chemical Physics Impact
Subjects:
DFT
Docking
X-ray diffraction
Hirshfeld surface
Xanthene
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423001846

Internet

http://www.sciencedirect.com/science/article/pii/S2667022423001846

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