Molecular, Electronic, and Crystal Structures of Self-Assembled Hydrothermally Synthesized Zn(II)-Mercaptonicotinate: A Combined Spectroscopic and Theoretical Approach (Articolo in rivista)

Type

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

Label

• Molecular, Electronic, and Crystal Structures of Self-Assembled Hydrothermally Synthesized Zn(II)-Mercaptonicotinate: A Combined Spectroscopic and Theoretical Approach (Articolo in rivista) (literal)

Anno

• 2010-01-01T00:00:00+01:00 (literal)

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

• 10.1021/IC902076r (literal)

Alternative label

• Casarin, M.; Devic, T.; Famengo, A.; Forrer, D.; Gross, S.; Tondello, E.; Vittadini, A. (2010)
  Molecular, Electronic, and Crystal Structures of Self-Assembled Hydrothermally Synthesized Zn(II)-Mercaptonicotinate: A Combined Spectroscopic and Theoretical Approach
  in Inorganic chemistry; American Chemical Society, Washington (Stati Uniti d'America)
  (literal)

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

• Casarin, M.; Devic, T.; Famengo, A.; Forrer, D.; Gross, S.; Tondello, E.; Vittadini, A. (literal)

Pagina inizio

• 4099 (literal)

Pagina fine

• 4108 (literal)

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

• http://pubs.acs.org/doi/abs/10.1021/ic902076r (literal)

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

• 49 (literal)

Rivista

• Inorganic chemistry (Rivista)

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

• 9 (literal)

Note

• Scopu (literal)
• ISI Web of Science (WOS) (literal)

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

• 1,3,4,5,6,7 : Istituto di Scienze e Tecnologie Molecolari, ISTM-CNR, Università Degli Studi di Padova, Via Marzolo, 1, I-35131, Padova, Italy 1,3,4,5,6,7 : INSTM, UdR Padova, Université de Versailles Saint-Quentin-en-Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles, France 2 : Institut Lavoisier, UMR CNRS 8180, Université de Versailles Saint-Quentin-en-Yvelines, 45 Avenue des Etats-Unis, 78035 Versailles, France (literal)

Titolo

• Molecular, Electronic, and Crystal Structures of Self-Assembled Hydrothermally Synthesized Zn(II)-Mercaptonicotinate: A Combined Spectroscopic and Theoretical Approach (literal)

Abstract

• A Zn(II) 2-mercaptonicotinate coordination polymer (Zn1), with Zn(II) ions chelated by both sulfur and oxygen in a distorted square pyramidal environment, and a molecular Zn(II) 2-hydroxynicotinate complex (Zn2) were synthesized by the reaction of zinc acetylacetonate with 2-mercaptonicotinic (Zn1) and 2-hydroxynicotinc (Zn2) acid, respectively, under hydrothermal conditions The crystal structures of Zn1 and Zn2 were determined by single crystal X-ray diffraction measurements. Dispersion-corrected density functional theory (DFT) calculations reproduce very well the experimental structures and show that Zn1 is stable against hydration, whereas Zn2 is stable against dehydration over wide ranges of temperature and pressure, in agreement with thermogravimetric analysis results The electronic structure of the two compounds is computed with the DFT+U method. The theoretical valence band agrees well with the X-ray photoelectron spectroscopy experiments. Furthermore, the band gap of Zn1 is found to be narrower than that of Zn1 and is characterized by the presence of sulfur lone pairs at the edge of the valence band (literal)

Editore

• American Chemical Society (Editore)

Prodotto di

• Modelli e metodologie per lo studio di molecole e nanosistemi organizzati per la produzione ed immagazzinamento di energia (PM.P07.010.011) (Modulo)
• Progettazione molecolare di nanosistemi organizzati (PM.P05.007.001) (Modulo)
• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• SILVIA GROSS (Unità di personale interno)
• ANDREA VITTADINI (Unità di personale interno)

Insieme di parole chiave

• Keywords of "Molecular, Electronic, and Crystal Structures of Self-Assembled Hydrothermally Synthesized Zn(II)-Mercaptonicotinate: A Combined Spectroscopic and Theoretical Approach" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Modelli e metodologie per lo studio di molecole e nanosistemi organizzati per la produzione ed immagazzinamento di energia (PM.P07.010.011) (Modulo)
• Progettazione molecolare di nanosistemi organizzati (PM.P05.007.001) (Modulo)

Autore CNR di

• ANDREA VITTADINI (Unità di personale interno)
• SILVIA GROSS (Unità di personale interno)

Editore di

• American Chemical Society (Editore)

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

• Inorganic chemistry (Rivista)

Insieme di parole chiave di

• Keywords of "Molecular, Electronic, and Crystal Structures of Self-Assembled Hydrothermally Synthesized Zn(II)-Mercaptonicotinate: A Combined Spectroscopic and Theoretical Approach" (Insieme di parole chiave)