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

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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Bibliographic Details
Main Authors: Mukesh Khadka, Manoj Sah, Raju Chaudhary, Suresh Kumar Sahani, Kameshwar Sahani, Binay Kumar Pandey, Digvijay Pandey
Format: Article
Language:English
Published: Nature Portfolio 2025-01-01
Series:Scientific Reports
Subjects:
MEP
HOMO-LUMO
DOS
TD-DFT
TED
UV-Vis
Online Access:https://doi.org/10.1038/s41598-024-81633-2
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https://doi.org/10.1038/s41598-024-81633-2

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