Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers

Details Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers

2012-04-13

arxiv.org/abs/1204.2878v1

J. Phys. Chem. A, 2010, 114 (44), pp 11977-11983

Physics

Chemical Physics

Scientific paper

10.1021/jp107496b

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.

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