期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 9, 页码 5024-5032出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp06768j
关键词
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资金
- MIUR (PRIN 2015) [2015F59J3R]
- MIUR (PRIN 2017) [2017A4XRCA]
- University of Bologna (RFO funds)
- National Natural Science Foundation of China [21703021, U1931104]
- Frontier Research Fund of Chongqing [cstc2017jcyjAX0068, cstc2018jcyjAX0050]
- Venture & Innovation Support Program for Chongqing Overseas Returns [cx2018064]
- Foundation of 100 Young Chongqing University [0220001104428]
- Fundamental Research Funds for the Central Universities [2018CDQYHG0009]
- Fundamental Research Fund of Chongqing [cstc2017jcyjAX0068, cstc2018jcyjAX0050]
Several gas-phase spectroscopic investigations have focused on a better understanding of the nature of weak, non-covalent interactions in model systems. However, their characterization and interpretation are still far from being satisfactory. A promising route to fill this gap is offered by strategies in which high-resolution rotational spectroscopy is deeply integrated with state-of-the-art quantum-chemical methodology to accurately determine intermolecular parameters and interaction energies, with the latter interpreted by means of powerful energy decomposition analyses (EDAs). As a proof of concept of this approach, we have selected the adducts formed by n-propylamine (PA) and iso-propylamine (IPA) with water. Among the stable structures computationally predicted, four (out of five) isomers of the PA-water complex and two isomers (trans and gauche) of the IPA-water adduct have been characterized with supersonic jet Fourier transform microwave spectroscopy. Starting from the experimental rotational constants for different isotopic species, computation of the corresponding vibrational corrections allowed a semi-experimental determination of the intermolecular parameters. Different EDAs point out that in all cases a strong O-HMIDLINE HORIZONTAL ELLIPSISN hydrogen bond is the primary interaction. Accurate computations indicate that the length and ramification of the alkyl chain do not significantly affect the water-amine interactions, which - on the contrary - modify the stability order of PA conformers with respect to the isolated systems.
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