Conformational data of 3-chloropropionic acid

Sun, Fufei ; Maris, Assimo ; Evangelisti, Luca ; Song, Wentao ; Melandri, Sonia ; Morán, Jose ; Calabrese, Camilla ; Lesarri, Alberto (2024) Conformational data of 3-chloropropionic acid. University of Bologna. DOI 10.6092/unibo/amsacta/7975. [Dataset]

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Abstract

The conformational space of 3-chloropropionic acid was explored using computational methods and the three obtained conformers have been optimized at b3lyp-d3(bj)/def2tzvp level of calculations and the minima have been verified by frequency calculations. The fits obtained through SPFIT/SPCAT for the rotational spectrum of the various conformers are reported. For each conformers have been observed the most abundant isomers and its chlorine-37 isotopologues in natural abundance.

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Autore	Affiliazione	ORCID
Sun, Fufei	University of Bologna
Maris, Assimo	University of Bologna	0000-0002-0410-5833
Evangelisti, Luca	University of Bologna	0000-0001-9119-1057
Song, Wentao	University of Bologna
Melandri, Sonia	University of Bologna	0000-0002-0410-5833
Morán, Jose	Universidad de Valladolid
Calabrese, Camilla	Universidad de Valladolid
Lesarri, Alberto	Universidad de Valladolid	0000-0002-0646-6341