Ab initio/GIAO-CCSD(T) calculated 13C-11B NMR chemical shift relationships in isoelectronic hypercoordinate carbonium and boronium as well as carbenium and borenium ions

Golam Rasul; G K Surya Prakash; George A Olah

doi:10.1021/jp400754j

Ab initio/GIAO-CCSD(T) calculated 13C-11B NMR chemical shift relationships in isoelectronic hypercoordinate carbonium and boronium as well as carbenium and borenium ions

J Phys Chem A. 2013 Jun 6;117(22):4664-8. doi: 10.1021/jp400754j. Epub 2013 May 22.

Authors

Golam Rasul¹, G K Surya Prakash, George A Olah

Affiliation

¹ Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, California 90089-1661, USA.

PMID: 23656357
DOI: 10.1021/jp400754j

Abstract

Good linear correlations between GIAO-CCSD(T) calculated (11)B NMR chemical shifts of hypercoordinate boronium 1-6b and borenium 7-9b ions and (13)C NMR chemical shifts of the corresponding isoelectronic carbonium 1-6a and carbenium 7-9a ions, respectively, were found.