"Binding Sites Switeched By Alkyl Substituents: Rotational Signatures Of <span Class=""roman"">c</span>_{<span Class=""roman"">6</span>}<span Class=""roman"">h</span>_{<span Class=""roman"">5</span>}<span Class=""roman"">(</span><span Class=""roman"">c"

Gou, Qian

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https://hdl.handle.net/2142/111217 Copy

Description

Title

"Binding Sites Switeched By Alkyl Substituents: Rotational Signatures Of c₆h₅(c"

Author(s)

Gou, Qian

Contributor(s)

• Chen, Junha
• Wang, Hao

Issue Date

2021-06-23

Keyword(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}.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111217

DOI

10.15278/isms.2021.WD09

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