Ab Initio/GIAO-CCSD(T) investigation of 11B–13C NMR chemical shift relationships in trifluoro- and trihydridoborate anions and their isoelectronic neutral alkane derivatives

• Linear correlation between calculated 11B NMR chemical shifts of borate anions and 13C NMR chemical shifts of the corresponding neutral alkanes.
• Factors that determine the chemical shifts of the boron nuclei also govern the chemical shifts of the carbon nuclei.
• Isoelectronic and isostructural relationship between tetravalent boron anions and neutral tetravalent carbon derivatives reaffirmed.

Trivalent boron-carbenium ion continuum was extended to include trifluoro-, F3BX− (X = H 1a, CH33a, F 5a, CF37a, CN 9a, NO211a, HCC 13a, H2CCH 15a) and trihydridoborate, H3BX− (X = H 2a, CH34a, F 6a, CF38a, CN 10a, NO212a, HCC 14a, H2CCH 16a) anions and their corresponding isoelectronic neutral trifluoro-, F3CX and trihydridoalkanes, H3CX. The 11B NMR chemical shifts of a series of trifluoro- and trihydridoborate anions and the 13C NMR chemical shifts of the corresponding isoelectronic neutral trifluoro- and and trihydridoalkanes were calculated by GIAO-CCSD(T) method. The data show good linear correlation between 11B and 13C NMR chemical shifts, which indicates that the same factors that determine the chemical shifts of the boron nuclei also govern the chemical shifts of the carbon nuclei within these trifluoro- and trihydrido compounds.

Linear correlation between calculated 11B NMR chemical shifts of trifluoroborate anions and 13C NMR chemical shifts of the corresponding isoelectronic neutral trifluoroalkanes was found.Figure optionsDownload as PowerPoint slide