Rotamerism and intramolecular interactions of n-propyl halides and their partially and fully fluorinated derivatives. Electronic structure, topology and vibrational spectroscopy

Research output: Contribution to journal › Article › peer-review

Original language	English
Article number	116943
Journal	Journal of Molecular Liquids
Volume	342
Early online date	24 Jul 2021
DOIs	https://doi.org/10.1016/j.molliq.2021.116943
Publication status	Published - 15 Nov 2021

Anharmonic calculations, Bader's theory, Fluorination effects, FT-IR and Raman spectroscopies, Natural bond orbitals analysis, Non-covalent interactions, Quantum chemical calculations, Rotational isomers in liquid and frozen phases

ID: 34208974