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 π-π stacking and weak hydrogen bonding correlations: C–H⋯O and C–H⋯π. The existence of preferential orientations of the first shell coordinating molecules and the specific nature of the interactions involving the π cloud and the polar methoxy group have been reported and discussed

Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak CH⋯O and CH⋯π interactions in the liquid state / Triolo, Alessandro; Lo Celso, Fabrizio; Plechkova, Natalia V.; Leonelli, Francesca; Gärtner, Sabrina; Keeble, Dean S.; Russina, Olga. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - 314:(2020), pp. 113795-113803. [10.1016/j.molliq.2020.113795]

Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak CH⋯O and CH⋯π interactions in the liquid state

Alessandro Triolo
Primo
Writing – Original Draft Preparation
;
Francesca Leonelli
Membro del Collaboration Group
;
Olga Russina
Ultimo
Writing – Original Draft Preparation
2020

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 π-π stacking and weak hydrogen bonding correlations: C–H⋯O and C–H⋯π. The existence of preferential orientations of the first shell coordinating molecules and the specific nature of the interactions involving the π cloud and the polar methoxy group have been reported and discussed
2020
anisole; hydrogen bonding; solvation; π-πstocking; neutron scattering; x-ray scattering; molecular dynamic
01 Pubblicazione su rivista::01a Articolo in rivista
Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak CH⋯O and CH⋯π interactions in the liquid state / Triolo, Alessandro; Lo Celso, Fabrizio; Plechkova, Natalia V.; Leonelli, Francesca; Gärtner, Sabrina; Keeble, Dean S.; Russina, Olga. - In: JOURNAL OF MOLECULAR LIQUIDS. - ISSN 0167-7322. - 314:(2020), pp. 113795-113803. [10.1016/j.molliq.2020.113795]
File allegati a questo prodotto
File Dimensione Formato  
Triolo_preprint_Structure _2020.pdf.pdf

accesso aperto

Note: https://doi.org/10.1016/j.molliq.2020.113795
Tipologia: Documento in Pre-print (manoscritto inviato all'editore, precedente alla peer review)
Licenza: Creative commons
Dimensione 1.09 MB
Formato Adobe PDF
1.09 MB Adobe PDF
Triolo_Structure _2020.pdf

solo gestori archivio

Tipologia: Versione editoriale (versione pubblicata con il layout dell'editore)
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 2.62 MB
Formato Adobe PDF
2.62 MB Adobe PDF   Contatta l'autore

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1438557
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 8
  • ???jsp.display-item.citation.isi??? 8
social impact