Literature DB >> 12119392

Ab initio/GIAO-MP2-calculated structures and (11)B-(13)C NMR chemical shift relationship in hypercoordinate onium-carbonium dications and isoelectronic onium-boronium cations.

Golam Rasul1, G K Surya Prakash, George A Olah.   

Abstract

The boronium-carbonium ion continuum was extended to include hypercoordinated onium-carbonium dications and the isoelectronic onium-boronium cation analogs. Structures and (13)C and (11)B NMR chemical shifts of the onium-carbonium dications and the corresponding isoelectronic and isostructural onium-boronium cations were calculated with the ab initio/GIAO-MP2 method. The data show a good linear correlation between (11)B and (13)C NMR chemical shifts, indicating that the same factors that determine the chemical shifts of the boron nuclei also govern the chemical shifts of carbon nuclei of these hypercoordinated onium ions and dications.

Entities:  

Year:  2002        PMID： 12119392      PMCID： PMC124957          DOI： 10.1073/pnas.142294599

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN： 0027-8424            Impact factor:   11.205


  3 in total

1.  Calculational study of the protonation of BXH(2) and BX(2)H (X = F and Cl). structures of BXH(3)(+) and BX(2)H(2)(+) and their dihydrogen complexes BXH(5)(+) and BX(2)H(4)(+).

Authors:  G Rasul; G A Olah
Journal:  Inorg Chem       Date:  2001-05-07       Impact factor: 5.165

2.  Ab initio study of the structures and stabilities of the dimer of ethyl cation, (C(2)H(+)(5))(2) and related C(4)H(10)(2+) isomers.

Authors:  G A Olah; G K Prakash; G Rasul
Journal:  J Org Chem       Date:  2001-12-28       Impact factor: 4.354

3.  Calculated 11B-13C NMR chemical shift relationship in hypercoordinate methonium and boronium ions.

Authors:  G Rasul; G K Prakash; G A Olah
Journal:  Proc Natl Acad Sci U S A       Date:  1998-06-23       Impact factor: 11.205
  3 in total

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