Dual XH–π Interaction of Hexafluoroisopropanol with Arenes

Dual XH–π Interaction of Hexafluoroisopropanol with Arenes

The dual XH (OH and CH) hydrogen-bond-donating property of 1,1,1,3,3,3-hexafluoroisopropanol (HFIP) and the strong dual XH–π interaction with arenes were firstly disclosed by theoretical studies. Here, the high accuracy post-Hartree–Fock methods, CCSD(T)/CBS, reveal the interaction energy of HFIP/be...

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Bibliographic Details
Main Authors:	Le Lu, Ruimao Hua
Format:	Article
Language:	English
Published:	MDPI AG 2021-07-01
Series:	Molecules
Subjects:	HFIP hydrogen bond–π non-classical hydrogen bond orbital interactions arenes
Online Access:	https://www.mdpi.com/1420-3049/26/15/4558

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