Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions in the liquid state | Health & Environmental Research Online (HERO)

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Citation
Tags

HERO ID

6935465

Reference Type

Journal Article

Title

Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions in the liquid state

Author(s)

Triolo, A; Lo Celso, F; Plechkova, N; Leonelli, F; Gartner, S; Keeble, DS; Russina, O; ,

Year

2020

Is Peer Reviewed?

Yes

Journal

Journal of Molecular Liquids
ISSN: 0167-7322

Publisher

ELSEVIER

Location

AMSTERDAM

DOI

10.1016/j.molliq.2020.113795

Web of Science Id

WOS:000561905700088

Abstract

High resolution, total neutron and X-ray scattering data have been used in synergy with Molecular Dynamics simulations to access atomistic scale insight into the structure of anisole and 2,3,5-trimethylanisole, two aromatic compounds bearing an electron-donating methoxy group. A detailed description is provided for the main interactions occurring in these systems, including pi center dot center dot center dot pi stacking and weak hydrogen bonding correlations: C-H center dot center dot center dot O and C-H center dot center dot center dot pi. The existence of preferential orientations of the first shell coordinating molecules and the specific nature of the interactions involving the IT cloud and the polar methoxy group have been reported and discussed. (C) 2020 Elsevier B.V. All rights reserved.