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 language | English (US) |
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Pages (from-to) | 11977-11983 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry A |
Volume | 114 |
Issue number | 44 |
DOIs | |
State | Published - Nov 11 2010 |
Externally published | Yes |