Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/1677
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dc.contributor.authorKaur, Hunarpreet.-
dc.contributor.authorVenkataramani, Sugumar-
dc.date.accessioned2021-12-10T17:50:11Z-
dc.date.available2021-12-10T17:50:11Z-
dc.date.issued2021-07-28-
dc.identifier.urihttp://hdl.handle.net/123456789/1677-
dc.description.abstractPyrazolo[3,4-d]pyrimidines are a class of fused heterocyclic rings that possess a wide range of biological activity. Our molecule of interest is one such fused heterocyclic ring, 1H- Pyrazolo[3,4-d]pyrimidine-4-amine (1H-PPA), which is an Adenine isomer. The structural information and electronic properties of 1H-PPA has already been explored by Prabavathi et al. (Spectrochim. Acta A Mol. Biomol. Spectrosc., 2012, 96, 226–241).The radical isomers of 1H- PPA are yet to be explored. In our current work we have computationally explored the radical isomers of 1H-PPA by homolytic cleavage of either C-H or N-H bonds. The structural and electronic properties of the radical isomers are explored in details. Furthermore, Unimolecular decomposition pathways for 1H-PPA radicals are also carried out to explore their kinetic stabilities. A comparative study between 1H-PPA radical isomers and adenine radical isomers are also carried out to elucidate the effects of small structural changes in their stability order.en_US
dc.language.isoen_USen_US
dc.publisherIISERMen_US
dc.subjectInfrareden_US
dc.subjectSpectroscopicen_US
dc.subjectPyrimidineen_US
dc.titleComputational and Matrix Isolation Infrared Spectroscopic Studies of 1H-Pyrazolo[3,4-d]pyrimidine-4-amine Radicalsen_US
dc.typeThesisen_US
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