ArticleScientific reports2025
Quantum physical analysis of caffeine and nicotine in CCL4 and DMSO solvent using density functional theory.
Article in Scientific reports, 2025. 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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Who cites it
4 citing papers in PubMed.
- Interactions Between Nutraceuticals and α-Synuclein Conformational States: Molecular Mechanisms and Neuroprotective Implications in Parkinson's Disease.International journal of molecular sciences · 2026Review
- Multi-functional log-periodic graphene antennas for ultra-wideband systems.Discover nano · 2026Article
- Enhanced plasmonic biosensors with machine learning for ultra-sensitive detection.Discover nano · 2026Article
- Innovative deep learning classifiers for breast cancer detection through hybrid feature extraction techniques.Scientific reports · 2025Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This work used the 6-311++G(d, p) basis set in the DFT/B3LYP and DFT/CAM-B3LYP technique to build the molecular structures of the nicotine and caffeine molecules. The minimum energy gives stability to these molecules with their corresponding dipole moment. The optimized structure to compute Raman spectroscopy and UV-Vis in CCl4 and DMSO solvent, employing the basis set 6-311++G(d, p), the DFT/B3LYP and CAM-B3LYP hybrid function, with the C-PCM model. The re-optimized molecule is used to study NLOs property which also give the dipole moment, polarizability and hyperpolarizability of titled molecules. We used AIM to investigate these molecules' intramolecular interactions, bond critical points, and interbasin paths. Multiwfn software 3.8 produces the NCI-RGD diagram, which we use to determine weak interaction, electron density, Van der Waals interaction, steric effect, and hydrogen bond. Similarly, we analyze the covalent bond with the molecular surface using ELF and LOL techniques.
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