Literature DB >> 24567160

Theoretical study of absorption of 2,2,6,6-tetramethylpiperidine-1-oxoammonium cation (TEMPO) on TiO₂(110) rutile surface.

Israel Nieto-López1, Luis Hernández-García, José Bonilla-Cruz, Mario Sanchez.   

Abstract

We present a theoretical study of the adsorption of 2,2,6,6-tetramethylpiperidine-1-oxoammonium cation (TEMPO) onto the TiO₂(110) surface rutile, investigating its bonding nature, electron properties and structural stability. Based on the results obtained with the PBE0/def2-SVP method, natural bond orbital (NBO) analysis suggests a bond order for the O--O bond in complexes 5 and 6, of 0.25 and 0.88, respectively. We also described NBOs for the main interactions of the TiO₂-TEMPO complexes.

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Year:  2014        PMID： 24567160     DOI： 10.1007/s00894-014-2149-0

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  10 in total

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Journal:  Phys Rev Lett       Date:  1996-10-28       Impact factor: 9.161

2.  Organic Reactions at Well-Defined Oxide Surfaces.

Authors:  Mark A. Barteau
Journal:  Chem Rev       Date:  1996-06-20       Impact factor: 60.622

3.  A model for the phase stability of arbitrary nanoparticles as a function of size and shape.

Authors:  A S Barnard; P Zapol
Journal:  J Chem Phys       Date:  2004-09-01       Impact factor: 3.488

4.  Scanning-tunneling-microscopy study of the atomic-scale structure of TiO2(110)-(1 x 1).

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1994-08-15

5.  Electronic and geometrical structure of rutile surfaces.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1994-10-15

6.  Effect of stoichiometry on the structure of TiO2(110).

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1995-04-15

7.  Activation of the C-H bond by electrophilic attack: theoretical study of the reaction mechanism of the aerobic oxidation of alcohols to aldehydes by the Cu(bipy)(2+)/2,2,6,6-tetramethylpiperidinyl-1-oxy cocatalyst system.

Authors:  Carine Michel; Paola Belanzoni; Patrick Gamez; Jan Reedijk; Evert Jan Baerends
Journal:  Inorg Chem       Date:  2009-12-21       Impact factor: 5.165

8.  Mechanism of the oxidation of alcohols by oxoammonium cations.

Authors:  William F Bailey; James M Bobbitt; Kenneth B Wiberg
Journal:  J Org Chem       Date:  2007-05-08       Impact factor: 4.354

9.  Analytical methodologies for atomic spectrometric determination of metallic oxides in UV sunscreen creams.

Authors:  A Salvador; M C Pascual-Martí; J R Adell; A Requeni; J G March
Journal:  J Pharm Biomed Anal       Date:  2000-03       Impact factor: 3.935

10.  Sorption of Pu(VI) onto TiO2.

Authors:  Mattias Olsson; Anna-Maria Jakobsson; Yngve Albinsson
Journal:  J Colloid Interface Sci       Date:  2003-10-15       Impact factor: 8.128
  10 in total

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