Conformational data of 2chloropropionic acid
收藏DataCite Commons2026-01-16 更新2026-05-07 收录
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https://amsacta.unibo.it/id/eprint/8723
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资源简介：
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.
提供机构：
University of Bologna
创建时间：
2026-01-15
