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...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423001597 |
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| author | Hero Khan Pathan Ghazala Khanum Rabia Javed Nazia Siddiqui S. Selvakumari S Muthu Akram Ali Himanshu Arora Mohd Afzal Anuj Kumar Saleem Javed |
| author_facet | Hero Khan Pathan Ghazala Khanum Rabia Javed Nazia Siddiqui S. Selvakumari S Muthu Akram Ali Himanshu Arora Mohd Afzal Anuj Kumar Saleem Javed |
| author_sort | Hero Khan Pathan |
| collection | DOAJ |
| description | 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 calculated data were compared with the experimental and found to be consisting with them. The comparison of computed data with experimental have been shown in terms of RMSD values (in case of IR, 1H and 13C NMR). The B3LYP functional with source set 6-311++G(d,p) was utilized to optimize the geometry of the compound, p-TSA. IR spectrum measurements have been made between 4000 - 400 cm−1. To calculate geometric dimensions, energies & wavenumbers, as well as to assign fundamental vibrations, the vibrational modes with the PED assignments were utilized. In solvents namely, MeOH and DMSO, the spectra of UV-Vis of the caption compound were captured between 200 and 400 nm.TD-DFT computations were used to ascertain the HOMO – LUMO energy gap & electronic transitions, which also replicate the UV-Vis absorption spectra. Hirsfeld Surface Analysis (HF) was also evaluated to determine the crystal structure's interactions. The electrophilic and nucleophilic locations were identified using the MEP. Furthermore, to study the biologic functions of p-TSA and to assess the optimum interactions of ligand – protein and similarity to the energetic ingredient, molecular docking was carried out. |
| first_indexed | 2024-03-09T02:01:49Z |
| format | Article |
| id | doaj.art-7c42e39ac97345218af367ccc0dd7127 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-09T02:01:49Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-7c42e39ac97345218af367ccc0dd71272023-12-08T04:46:37ZengElsevierChemical Physics Impact2667-02242023-12-017100320Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acidHero Khan Pathan0Ghazala Khanum1Rabia Javed2Nazia Siddiqui3S. Selvakumari4S Muthu5Akram Ali6Himanshu Arora7Mohd Afzal8Anuj Kumar9Saleem Javed10School of Pharmacy, ITM University Gwalior, MP 474001, IndiaNatural Product & Medicinal Chemistry, CSIR-Indian Institute of Integrative Medicine, Jammu 180001, IndiaDepartment of Chemistry, GDC Boys Udhampur, Jammu 182101, IndiaDepartment of Chemistry, Dayalbagh Educational Institute, Agra, UP 282005, India; Corresponding authors.Department of Physics, Panimalar Engineering College, Chennai, Tamil Nadu 600 123, IndiaDepartment of Physics, Arignar Anna Government Arts College, Cheyyar, Tamil Nadu 604 407, IndiaDepartment of Chemistry, CMP College, University of Allahabad, Prayagraj, UP 211002, IndiaDepartment of Chemistry, University of Allahabad, Prayagraj, UP 211002, IndiaDepartment of Chemistry, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaIndian Institute of Technology Bombay, Mumbai, Maharashtra 400076, IndiaDepartment of Chemistry, Jamia Millia Islamia, New Delhi 110025, India; Corresponding authors.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 calculated data were compared with the experimental and found to be consisting with them. The comparison of computed data with experimental have been shown in terms of RMSD values (in case of IR, 1H and 13C NMR). The B3LYP functional with source set 6-311++G(d,p) was utilized to optimize the geometry of the compound, p-TSA. IR spectrum measurements have been made between 4000 - 400 cm−1. To calculate geometric dimensions, energies & wavenumbers, as well as to assign fundamental vibrations, the vibrational modes with the PED assignments were utilized. In solvents namely, MeOH and DMSO, the spectra of UV-Vis of the caption compound were captured between 200 and 400 nm.TD-DFT computations were used to ascertain the HOMO – LUMO energy gap & electronic transitions, which also replicate the UV-Vis absorption spectra. Hirsfeld Surface Analysis (HF) was also evaluated to determine the crystal structure's interactions. The electrophilic and nucleophilic locations were identified using the MEP. Furthermore, to study the biologic functions of p-TSA and to assess the optimum interactions of ligand – protein and similarity to the energetic ingredient, molecular docking was carried out.http://www.sciencedirect.com/science/article/pii/S2667022423001597FT-IRUV-visibleMolecular dockingHirshfeld analysisDFT |
| spellingShingle | Hero Khan Pathan Ghazala Khanum Rabia Javed Nazia Siddiqui S. Selvakumari S Muthu Akram Ali Himanshu Arora Mohd Afzal Anuj Kumar Saleem Javed Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acid Chemical Physics Impact FT-IR UV-visible Molecular docking Hirshfeld analysis DFT |
| title | Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acid |
| title_full | Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acid |
| title_fullStr | Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acid |
| title_full_unstemmed | Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acid |
| title_short | Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acid |
| title_sort | quantum computational spectroscopic characterization hirshfeld analysis amp molecular docking studies on p toluenesulfonic acid p tsa or tosylic acid |
| topic | FT-IR UV-visible Molecular docking Hirshfeld analysis DFT |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423001597 |
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