Infrared Spectrum and STM images of Cyclohexene-2-Ethanamine: First Principle Investigation

TL;DR

This study combines first-principles DFT calculations with IR spectroscopy to analyze the structure and vibrational properties of cyclohexene-2-ethanamine, achieving good agreement between theoretical and experimental results.

Contribution

It provides the first combined theoretical and experimental investigation of cyclohexene-2-ethanamine's structure and vibrational characteristics using DFT and IR spectroscopy.

Findings

Good agreement between DFT and IR results

Vibrational assignments for NH groups

Optimized geometrical structures obtained

Abstract

We have investigated the structure of cyclohexene-2-ethanamine molecule both theoretically and experimantally. Theoretical investigation is based on a first principle technique Density Functional Theory (DFT) using plane wave basis sets and ultrasoft pseudo-potentials while the experimental technique is infrared (IR) spectroscopy. Exchange-correlation potential of DFT was approximated in the frame of both local density approximation (LDA) and generalized gradient approximation (GGA) schemes. Vibrational properties of this molecule are given by the assignments in the range for wavenumber 4000-400 $cm^{-1}$. Stable equilibrium structure of the molecule was also obtained by using LDA and GGA. Obtained optimized geometrical structure was used to calculate vibrational properties and STM images. A remarkable agreement was obtained between theory and experiment, especially in the symmetric and asymmetric vibrations of NH groups.