Journal Article

PUBDB-2025-05016

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Rotational spectroscopy of epiiodohydrin and the 127I nuclear quadrupole coupling tensor

Sun, W. (Corresponding author)Extern*DESY* ; Kargin, D.Extern* ; Pietschnig, R. ; Schnell, M. (Corresponding author)CFEL*DESY*

2025
Taylor & Francis London

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Please use a persistent id in citations: doi:10.1080/00268976.2025.2585903

Abstract: The rotational spectroscopic study of epiiodohydrin is conducted within the frequency range of 2–12 GHz using a broadband chirped-pulsed Fourier transform microwave (CP-FTMW) spectrometer, coupled with a pulsed supersonic jet. The rotational spectrum unambiguously reveals two low-energy gauche conformers, with hyperfine structures arising from the nuclear quadrupole coupling of the 127I atom. Prior to the spectral interpretation, the 127I nuclear quadrupole coupling tensors (𝜒ij, where i,j=a,b,c) are initially predicted from the electric field gradients, which are calculated at the B3LYP-D3(BJ) level using the cc-pVQZ-DK3 basis set for the iodine atom and def2-QZVP for all other atoms. The performance of the cc-pVQZ-DK3 basis set, based on an all-electron third-order Douglas-Kroll-Hess (DKH) scalar relativistic Hamiltonian, is validated by benchmarking against a series of iodine-containing compounds from previous spectroscopic studies. The results demonstrate a satisfactory accuracy of this basis set, with an average error of about 2.5%, and yield an empirical scaling factor that reduces the deviations to only 0.5%. Taking advantage of this, the 127I nuclear quadrupole coupling constants, along with rotational constants and quartic centrifugal distortion constants, are experimentally determined for both gauche conformers of epiiodohydrin.

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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. SFB 1319 B02 - Enantiomerenunterscheidung, Trennung und Präzisionsuntersuchungen mittels zugeschnittener Mikrowellenfelder (B02) (389894861) (389894861)

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 ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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