Conformational data of 2chloropropionic acid

Sun, Fufei ; Maris, Assimo ; Evangelisti, Luca ; Song, Wentao ; Melandri, Sonia ; Morán, Jose Ricardo ; Calabrese, Camilla ; Lesarri, Alberto ; Grabow, Jens-Uwe (2026) Conformational data of 2chloropropionic acid. University of Bologna. DOI 10.6092/unibo/amsacta/8723. [Dataset]

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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.

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Autore	ORCID	Affiliazione	ROR
Sun, Fufei	0009-0000-3136-1341	University of Bologna	01111rn36
Maris, Assimo	0000-0002-0410-5833	University of Bologna	01111rn36
Evangelisti, Luca	0000-0001-9119-1057	University of Bologna	01111rn36
Song, Wentao	0000-0002-3267-710X	University of Bologna	01111rn36
Melandri, Sonia	0000-0002-0410-5833	University of Bologna	01111rn36
Morán, Jose Ricardo	0009-0008-6127-1353	Universidad de Valladolid	01fvbaw18
Calabrese, Camilla	0000-0003-4299-2098	Universidad de Valladolid	01fvbaw18
Lesarri, Alberto	0000-0002-0646-6341	Universidad de Valladolid	01fvbaw18
Grabow, Jens-Uwe	0000-0002-2663-8091	Gottfried-Wilhelm-Leibniz Universitat	0304hq317