Conformational data of 2chloropropionic acid

AMS Acta (University of Bologna) 2026 Dataset Open access

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Authors: Fufei Sun, Sonia Melandri, Luca Evangelisti, Wentao Song, Sonia Melandri, Jose Ricardo Morán, Camilla Calabrese, Alberto G. Lesarri, Jens‐Uwe Grabow
DOI: 10.6092/unibo/amsacta/8723
Cited by: 0

Abstract

The conformational landscape of 3-chloropropionic acid was investigated using quantum-chemical calculations. Three distinct conformers were identified and subsequently optimized at the B3LYP-D3(BJ)/def2-TZVP level of theory. The rotational spectra of the different conformers were analyzed using the SPFIT/SPCAT suite, and the resulting spectroscopic parameters are reported. For each conformer, the most abundant isomer and its 37Cl isotopologue in natural abundance were observed and assigned.

Fields of Study & Subjects

Molecular Spectroscopy and Structure Advanced Chemical Physics Studies Spectroscopy and Laser Applications

Publication details

Journal / source
AMS Acta (University of Bologna)
Publication date
1 January 2026
Language
EN
Document type
Dataset