A study of solvent effect on electronic transition of 4,6-dihydroxy-5-methylpyrimidine using density functional theory

Sarvendra Kumar, Richa Sharma, M Surbhi, Bansal
2016 Intl J Engg Sci Adv Research   unpublished
Heterocyclic organic compounds containing nitrogen, sulfur or oxygen (NSO S) are an important class of groundwater contaminants related to the production and use of manufactured gas, heavy oils and coal tar. Nitrogen-containing cyclic organic molecules (N-heterocyclic) play important roles in terrestrial biology, for example as the nucleobases in genetic material. It has previously been shown that nucleobases are unlikely to form and survive in interstellar and circumstellar environments. The
more » ... environments. The determination of the vibrational: infrared (IR), Raman spectra and electronic :ultravoilet spectra are among the most important applications in computational chemistry. These spectroscopic investigation of N-heterocyclic compound tell about biotechnological, mineralogical and environmental monitoring property. In view of above we have selected a compound (4,6-dihydroxy-5-methylpyrimidine) which is biologically and environmentally very important. Keywords-N-heterocyclic compound, electronic and vibrational spectroscopy, environment monitoring etc.