The low-/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• The low-/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1039/c0xx00000x (literal)

Alternative label

• G. Bonnard, A.-L. Barrès, O. Mentré, D. G. Allis, C. Gatti, P. Poizot and C. Frayret (2013)
  The low-/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study
  in CrystEngComm (Camb., Online); The Royal Society of Chemistry, Cambridge (Regno Unito)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• G. Bonnard, A.-L. Barrès, O. Mentré, D. G. Allis, C. Gatti, P. Poizot and C. Frayret (literal)

Pagina inizio

• 2809 (literal)

Pagina fine

• 2821 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 15 (literal)

Rivista

• CrystEngComm (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 13 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Bonnard, Gaëtan: Laboratoire de Réactivité et Chimie des Solides (LRCS), chemistry Barrès, Anne-Lise: Laboratoire de Réactivité et Chimie des Solides (LRCS), chemistry; Laboratoire des Glucides FRE CNRS 3517, chemistry Mentré, Olivier: Université de Catalyse et de Chimie du Solide - UMR CNRS 8181 ENSC Lille UST Lille, chemistry Allis, Damian: Department of Chemistry Syracuse University, Gatti, Carlo: Istituto di Scienze e Tecnologie Molecolari, chemistry Poizot, Philippe: Institut des Matériaux Jean Rouxel (IMN) - UMR6502 2 rue de la Houssinière BP32229 44322 Nantes cedex 3, chemistry FRAYRET, Christine: Laboratoire de Réactivité et Chimie des Solides (LRCS), Amiens, France (literal)

Titolo

• The low-/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study (literal)

Abstract

• Following our first experimental and computational study of the room temperature (RT) form of the tetrahydrated 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone dilithium salt (Li2DHDMQ.4H2O) compound, we have researched the occurrence of hydrogen ordering in a new polymorph at lower temperature. The study of polymorphism for the Li2DHDMQ?4H2O phase employs both experimental (single crystal X-ray diffraction) and theoretical approaches. While clues for disorder over one bridging 15 water molecule were observed at RT (beta form), a fully ordered model within a supercell has been evidenced at 100 K (alpha form) and is discussed in conjunction with the features characterizing the first polymorphic form reported previously. Density functional theory (DFT) calculations augmented with an empirical dispersion correction (DFT-D) were applied for the prediction of the structural and chemical bonding properties of the Alpha and beta polymorphs of Li2DHDMQ·4H2O. The relative stability of the two 20 polymorphic systems is evidenced. An insight into the interplay of hydrogen bonding, electrostatic and van der Waals (vdW) interactions in affecting the properties of the two polymorphs is gained. This study also shows how information from DFT-D calculations can be used to augment the information from the experimental crystal diffraction pattern and can so play an active role in crystal structure determination, especially by increasing the reliability and accuracy of H-positioning. These more accurate hydrogen 25 coordinates allowed for a quantification of H-bonding strength through a topological analysis of the electron density (Atoms-in-molecules theory). (literal)

Editore

• The Royal Society of Chemistry (Editore)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• CARLO EDOARDO GATTI (Persona)

Insieme di parole chiave

• Parole chiave di "The low-/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• CrystEngComm (Rivista)

Editore di

• The Royal Society of Chemistry (Editore)

Insieme di parole chiave di

• Parole chiave di "The low-/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study" (Insieme di parole chiave)