By means of molecular mechanics and ab initio calculations, we show that toluene dimer can assume two different minimum energy structures. Both these arrangements are stacked with the methyl groups being parallel and anti-parallel to each other. Although our findings do not agree with the current opinion that one minimum energy structure is T-shaped, they appear to be consistent with available experiments on jet-cooled toluene.

Is the T-shaped toluene dimer a stable intermolecular complex? / Gervasio, L. Francesco; Chelli, Riccardo; Procacci, Piero; Schettino, Vincenzo. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 106:(2002), pp. 2945-2948. [10.1021/jp0137975]

Is the T-shaped toluene dimer a stable intermolecular complex?

CHELLI, RICCARDO;PROCACCI, PIERO;SCHETTINO, VINCENZO
2002

Abstract

By means of molecular mechanics and ab initio calculations, we show that toluene dimer can assume two different minimum energy structures. Both these arrangements are stacked with the methyl groups being parallel and anti-parallel to each other. Although our findings do not agree with the current opinion that one minimum energy structure is T-shaped, they appear to be consistent with available experiments on jet-cooled toluene.
2002
106
2945
2948
Gervasio, L. Francesco; Chelli, Riccardo; Procacci, Piero; Schettino, Vincenzo
File in questo prodotto:
File Dimensione Formato  
J.Phys.Chem.A-y02_v106_p2945.pdf

Accesso chiuso

Descrizione: Articolo principale
Tipologia: Pdf editoriale (Version of record)
Licenza: Tutti i diritti riservati
Dimensione 73.4 kB
Formato Adobe PDF
73.4 kB Adobe PDF   Richiedi una copia

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

Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/370512
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 39
  • ???jsp.display-item.citation.isi??? 38
social impact