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

TL;DR

This study uses first principles calculations to analyze the structural, electronic, and vibrational properties of amino-adamantane and rimantadine isomers, comparing theoretical vibrational signatures with experimental spectroscopic data.

Contribution

It provides detailed computational insights into the vibrational signatures of amino-adamantane and rimantadine isomers, aiding in their identification in experiments.

Findings

Vibrational signatures of different isomers were computed.

Comparison with experimental spectra suggests presence of multiple isomers.

First principles methods effectively characterize functionalized adamantane molecules.

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.