Literature DB >> 16570140

Theoretical 49Ti NMR chemical shifts.

Rainer Koch1, Torsten Bruhn.   

Abstract

49Ti chemical shifts for a total of 20 titanium complexes are reported, and several levels of theory are evaluated in order to identify a reliable approach for the calculation of titanium NMR data. The popular B3LYP/6-31G(d)//B3LYP/6-31G(d) proves to give very good agreement with experimental data over a range from 1,400 to -1,300 ppm. The MP2/6-31G(d)//MP2/6-31G(d) level computes even smaller average deviations but fails for TiI(4). This behavior together with its huge demand for computational resources requires careful handling of this theoretical level. In addition, NMR data for five titanium fulvene (or related) complexes are given.

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Year:  2006        PMID： 16570140     DOI： 10.1007/s00894-005-0081-z

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


  5 in total

1.  Density-functional computation of 99Ru NMR parameters

Authors: 
Journal:  Chemistry       Date:  2000-09-01       Impact factor: 5.236

2.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1988-01-15

3.  Density-functional exchange-energy approximation with correct asymptotic behavior.

Authors: 
Journal:  Phys Rev A Gen Phys       Date:  1988-09-15

4.  Regression formulae for ab initio and density functional calculated chemical shifts.

Authors:  N J R van Eikema Hommes; Timothy Clark
Journal:  J Mol Model       Date:  2005-03-24       Impact factor: 1.810

5.  Density functional computation of 49Ti NMR chemical shifts.

Authors:  Michael Bühl; Frank T Mauschick
Journal:  Magn Reson Chem       Date:  2004-09       Impact factor: 2.447
  5 in total
  2 in total

Review 1.  A ubiquitous metal, difficult to track: towards an understanding of the regulation of titanium(iv) in humans.

Authors:  Sergio A Loza-Rosas; Manoj Saxena; Yamixa Delgado; Kavita Gaur; Mallesh Pandrala; Arthur D Tinoco
Journal:  Metallomics       Date:  2017-04-19       Impact factor: 4.526

2.  Arginine interactions with anatase TiO2 (100) surface and the perturbation of 49Ti NMR chemical shifts--a DFT investigation: relevance to Renu-Seeram bio solar cell.

Authors:  Rainer Koch; Andrew S Lipton; Slawomir Filipek; Venkatesan Renugopalakrishnan
Journal:  J Mol Model       Date:  2010-09-21       Impact factor: 1.810
  2 in total

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