Elucidating the structures of substituted adamantyl esters and ethers using rotational spectroscopy and computations.

Abstract

Adamantane derivatives are promising candidates in the design of new materials with unique properties. In this study, we investigated the molecular structure of a series of adamantyl esters and ethers with an increasing substituent size using broadband rotational spectroscopy. We determined the experimental structure for three of the compounds using different methods to compare them with theoretical bond distances and angles. We could also assess the influence on oxygen functional group variation as well as the increasing size of the second alkyl substituent on the adopted gas-phase structure. This study advances previous work on similar systems to shine more light on molecular features of adamantyl covalent assemblies with oxygen atoms.