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A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO–LUMO, MEPs/ESPs and thermodynamic properties

Janak Singh, Mohd. Shahid Khan, Saeed Uddin

2022Polymer Bulletin120 citationsDOIOpen Access PDF

Topics & Concepts

HOMO/LUMOChemistryDensity functional theoryMoleculeComputational chemistrySubstituentElectronegativityPhysical chemistryStereochemistryOrganic chemistryNonlinear Optical Materials ResearchFree Radicals and AntioxidantsSpectroscopy and Quantum Chemical Studies
A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO–LUMO, MEPs/ESPs and thermodynamic properties | Litcius