ArticleHeliyon2023
Molecular simulation, vibrational spectroscopy and global reactivity descriptors of pseudoephedrine molecule in different phases and states.
Article in Heliyon, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
4 citing papers in PubMed, 27 citations in OpenAlex.
- Exploring a novel copper(II) semicarbazone-pyranoquinoline complex: synthesis, spectroscopic profiling, and DFT insights.Scientific reports · 2025Article
- Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory.Scientific reports · 2025Article
- Physical analysis of aspirin in different phases and states using density functional theory.Heliyon · 2024Article
- Combined Experimental and Theoretical Insights: Spectroscopic and Molecular Investigation of Polyphenols fromACS omega · 2024Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 and in the presence of solvent water both in neutral and anionic structures. The TED assignments of the vibrational spectra have been assigned in the selected intense region. On isotopic substitution of carbon atoms, the shifting of frequencies is distinctly observed. The reported values and HOMO-LUMO mappings reveal the possibility of different charge transfers occurring within the molecule. A MEP map is depicted and the Mulliken atomic charge is also calculated. The UV-Vis spectra have been illustrated and explained from the frontier molecular orbitals using a TD-DFT approach.
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