Elucidating the Structures of Substituted Adamantyl Esters and Ethers Using Rotational Spectroscopy and Computations

Area of Science:

• Materials Science
• Organic Chemistry
• Spectroscopy

Background:

• Adamantane derivatives are valuable in developing novel materials.
• Understanding their molecular structure is key to predicting material properties.
• Previous studies explored similar systems, but gaps remain in detailed structural analysis.

Purpose of the Study:

• To investigate the molecular structure of adamantyl esters and ethers.
• To determine how varying substituent size affects the gas-phase structure.
• To compare experimental structural data with theoretical calculations.

Main Methods:

• Broadband rotational spectroscopy was employed to study molecular structures.
• Experimental structures were determined for three adamantane derivatives.
• Theoretical calculations were used to compare bond distances and angles.

Main Results:

• The study determined the experimental molecular structures of selected adamantyl esters and ethers.
• The influence of oxygen functional group variation on structure was assessed.
• The effect of increasing alkyl substituent size on the gas-phase structure was elucidated.

Conclusions:

• The molecular features of adamantyl covalent assemblies with oxygen atoms were further clarified.
• Structural insights were gained into how substituent size impacts adamantane derivative conformations.
• This research provides a foundation for designing new adamantane-based materials.