دورية أكاديمية
Exploring the structural and electronic characteristics of phenethylamine derivatives: a density functional theory approach
| العنوان: | Exploring the structural and electronic characteristics of phenethylamine derivatives: a density functional theory approach |
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| المؤلفون: | Arya Bhaskarapillai, Sachidanandan Parayil, Jayasudha Santhamma, Deepa Mangalam, Velupillai Madhavan Thampi Anandakumar |
| المصدر: | Journal of Engineering and Applied Science, Vol 71, Iss 1, Pp 1-32 (2024) |
| بيانات النشر: | SpringerOpen, 2024. |
| سنة النشر: | 2024 |
| المجموعة: | LCC:Engineering (General). Civil engineering (General) |
| مصطلحات موضوعية: | DFT, QAIM, Molecular graph, Critical points, Hirshfeld charges, NCI analysis, Engineering (General). Civil engineering (General), TA1-2040 |
| الوصف: | Abstract Accurate structure elucidation of biologically active molecules is crucial for designing and developing new drugs, as well as for analyzing their pharmacological activity. In this study, density functional theory calculations are applied to explore the electronic structure and properties of phenethylamine derivatives, including Amphetamine, Methamphetamine, and Methylene Dioxy Methamphetamine(MDMA). The investigation encompasses various aspects such as geometry optimization, vibrational analysis, electronic properties, Molecular Electrostatic Potential analysis, and local and global descriptor analysis. Additionally, the study utilizes Natural Bond Orbital analysis and Quantum Theory of Atoms in Molecules to investigate the chemical bonding and charge density distributions of these compounds. Experimental techniques such as Fourier transform infrared (FT-IR) and Raman spectroscopic analysis are employed in the range of 4000-400 $$cm^{-1}$$ c m - 1 and 4000-50 $$cm^{-1}$$ c m - 1 , respectively. Theoretical vibrational analysis with Potential Energy Distribution(PED) assignments is conducted, and the resulting frequencies are compared to experimental spectral data, revealing good agreement. By correlating various structural parameters with the pharmacological activity of each derivative, computational structure elucidation aids in understanding the unique actions of phenethylamine derivatives. The obtained results offer a comprehensive understanding of the molecular behavior and properties of these drugs, facilitating the development of new drugs and therapies for addiction and related disorders. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1110-1903 2536-9512 |
| Relation: | https://doaj.org/toc/1110-1903; https://doaj.org/toc/2536-9512 |
| DOI: | 10.1186/s44147-024-00461-3 |
| URL الوصول: | https://doaj.org/article/57191bb17d4e44bdaac07a01e64cb475 |
| رقم الأكسشن: | edsdoj.57191bb17d4e44bdaac07a01e64cb475 |
| قاعدة البيانات: | Directory of Open Access Journals |
Find this article in full text from Springer Verlag. 
Full Text Finder | تدمد: | 11101903 25369512 |
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| DOI: | 10.1186/s44147-024-00461-3 |