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Updated: Jun 3, 2025
10:37
Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
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Gas-Phase Conformational Landscape and Ring-Puckered Structure of 1-aminoindane
Elias M Neeman1, Alberto Lesarri2, Celina Bermúdez2
1Université de Lille, CNRS, UMR 8523 PhLAM, Physique des Lasers, Atomes et Molécules, F-59000, Lille, France.
Summary
We analyzed 1-aminoindane
Area of Science:
- Molecular spectroscopy
- Computational chemistry
- Organic chemistry
Background:
- Indane derivatives are crucial in pharmaceuticals.
- Understanding structure-function relationships in indanes is vital.
- 1-aminoindane's conformational properties require detailed study.
Purpose of the Study:
- To investigate the gas-phase conformational landscape of 1-aminoindane.
- To determine the precise molecular structure of 1-aminoindane conformers.
- To elucidate the relationship between indane structure and molecular behavior.
Main Methods:
- Chirped-excitation Fourier-transform microwave spectroscopy.
- Ab initio and DFT computational methods (MP2, B3LYP, ωB97X-D, M06-2X).
- Analysis of rotational constants and 14N nuclear quadrupole coupling tensors.
Main Results:
- Two conformers of 1-aminoindane were identified in the gas phase.
- Observed conformers share equatorial amino configuration but differ in hydrogen orientation.
- Precise structural determination of the most stable isomer using isotopologue analysis.
Conclusions:
- The molecular structure of 1-aminoindane closely resembles that of indane.
- Potential energy surface calculations explain the absence of other conformers.
- Gas-phase spectroscopic and computational data provide a comprehensive understanding of 1-aminoindane.
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