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Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acid

In this work, characterization by 1H & 13C together with UV-Vis & IR spectroscopy has been accomplished for p-toluenesulfonic acid (p-TSA). The structural, electronic and vibrational properties of the heading compound were foretold using quantum chemical calculations through DFT. All the cal...

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Principais autores: Hero Khan Pathan, Ghazala Khanum, Rabia Javed, Nazia Siddiqui, S. Selvakumari, S Muthu, Akram Ali, Himanshu Arora, Mohd Afzal, Anuj Kumar, Saleem Javed
Format: Artigo
Sprog:Inglês
Udgivet: Elsevier 2023-12-01
Serier:Chemical Physics Impact
Fag:
FT-IR
UV-visible
Molecular docking
Hirshfeld analysis
DFT
Online adgang:http://www.sciencedirect.com/science/article/pii/S2667022423001597
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