Journal Article

PUBDB-2024-07749

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Elucidating the structures of substituted adamantyl esters and ethers using rotational spectroscopy and computations

Burić, N. ; Loru, D.Extern*DESY* ; Alić, J. ; Šekutor, M. (Corresponding author) ; Schnell, M. (Corresponding author)CFEL*DESY* ; Pinacho Morante, P. (Corresponding author)DESY*

2025
Wiley-VCH Verl. Weinheim

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Please use a persistent id in citations: doi:10.1002/cphc.202500035  doi:10.3204/PUBDB-2024-07749

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

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Contributing Institute(s):

1. Spectroscopy of molecular processes (FS-SMP)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. DFG project G:(GEPRIS)271359857 - Intra- und untermolekulare Dispersionskräfte: Beiträge zum Verständnis von Komplexbildung, Aggregation und dem Effekt der Solvatisierung mit Hilfe eines bottom-up Ansatzes (271359857) (271359857)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2025

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Essential Science Indicators ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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