Molecular simulation, vibrational spectroscopy and global reactivity descriptors of pseudoephedrine molecule in different phases and states

The ground state molecular energy, vibrational frequencies and HOMO-LUMO analysis of the title compound have been calculated with density functional theory in the B3LYP/6-311 + G (d,p) basis set using Gaussian 09 W software. The FT-IR spectrum of pseudoephedrine has been computed in the gas phase an...

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Hauptverfasser:	Ramesh Rijal, Manoj Sah, Hari Prasad Lamichhane
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	Elsevier 2023-03-01
Schriftenreihe:	Heliyon
Schlagworte:	Vibrational frequencies HOMO-LUMO UV–Vis TD-DFT TED assignment MEP
Online-Zugang:	http://www.sciencedirect.com/science/article/pii/S240584402302008X
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