A Theoretical Study on Nitrourea and its Tautomers
Source abstract
Abstract
In the present study, nitrourea and its possible tautomers have been subjected to theoretical analysis by performing Hartree-Fock and also density functional theory (DFT) calculations. The optimized geometries, vibrational frequencies, and some thermodynamical values for the presently considered species have been obtained in their ground states.
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Research context
OpenAlex topics: Energetic Materials and Combustion · Crystallography and molecular interactions · Boron and Carbon Nanomaterials Research
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References (36)
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