http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48538
Molecular, Electronic, and Crystal Structures of Self-Assembled Hydrothermally Synthesized Zn(II)-Mercaptonicotinate: A Combined Spectroscopic and Theoretical Approach (Articolo in rivista)
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- 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)
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- http://pubs.acs.org/doi/abs/10.1021/ic902076r (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
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- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
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- 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)
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