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Title:Binding Sites Switeched By Alkyl Substituents: Rotational Signatures Of c6h5(c
Author(s):Gou, Qian
Contributor(s):Chen, Junha; Wang, Hao
Subject(s):Non-covalent interactions
Abstract:Noncovalent interactions topologies of \chem{C_6H_5(CH_2)_nOH}-\chem{CO_2}(n=0-2) complexes have been investigated by rotational spectroscopy complementary with quantum chemistry. Experimental evidences pointed out that with the extension of the alkyl chain, the primary binding sites are switched: phenol and \chem{CO_2} are linked through a dominant C···O tetrel bond and a secondary C-H···O weak hydrogen bond, while phenylmethanol and 2-phenylethanol link with \chem{CO_2} through a C···$\pi$(aromatic) interactions. In addition, the Symmetry-Adapted Perturbation theory analysis show that the dispersion term is the dominant force in such C···$\pi$(aromatic) complex, while the electrostatic term is dominating in phenol-\chem{CO_2}.
Issue Date:2021-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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