Structural, electronic, and vibrational properties of amino-adamantane and rimantadine isomers

J. C. Garcia, J. F. Justo, W. V.M. MacHado, L. V.C. Assali

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized with amine and ethanamine groups. We computed the vibrational signatures of amantadine and rimantadine isomers with the functional groups bonded to different carbon sites. By comparing our results with recent infrared and Raman spectroscopic data, we discuss the possible presence of different isomers in experimental samples.

Original languageEnglish (US)
Pages (from-to)11977-11983
Number of pages7
JournalJournal of Physical Chemistry A
Volume114
Issue number44
DOIs
StatePublished - Nov 11 2010
Externally publishedYes

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