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Chemical shifts in boron Is electron binding energies for gaseous TIF 3 , 13CJ 3 , B(OCH 3 )3' B2H6" 3 )3' BH 3 Co', and H 3 BN(CH 3 ) 3 are shown to be linearly related to boron atom charges estimated by Pauling, CNDO, and extended Hlickel methods. . . The best correlation is found with the extended Hlickel charges, with inclusion of the interatomic I!Madelung potentiall! (average deviation from straight-line relation, ± 0.83 eV). By application of the thermodynamic method (based on the approximation that 6E ;::0 for the interchange of a pair of equally~charged atomic cores between two different chemical species), the chemical shifts are estimated with an average error of ± 0.57 eV. There is no obvious correlation between the Is binding energy chemical shifts and published l~ nmr chemical shifts.

Chemical shifts in boron 1s binding energies of some gaseous compounds