Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory

Abstract In this work, Density Functional Theory (DFT) on Gaussian 09 W software was utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized structure of the PE molecule was obtained using B3LYP/6-311 + G (d, p) and CAM-B3LYP/6-311 + G (d, p) basis sets. The electr...

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主要な著者:	Mukesh Khadka, Manoj Sah, Raju Chaudhary, Suresh Kumar Sahani, Kameshwar Sahani, Binay Kumar Pandey, Digvijay Pandey
フォーマット:	Artigo
言語:	Inglês
出版事項:	Nature Portfolio 2025-01-01
シリーズ:	Scientific Reports
主題:	MEP HOMO-LUMO DOS TD-DFT TED UV-Vis
オンライン･アクセス:	https://doi.org/10.1038/s41598-024-81633-2
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