Decisive electron correlation effects on computed 11B and 13C NMR chemical shifts: application of the GIAO-MP2 method of boranes and carbaboranes

Analyses of the performance of B NMR chemical shift computations at a correlated GIAO-MP2/TZP' level of ab initio theory, rectified the large errors of non-correlated wave functions at GIAO-MP2 for 1,5-C2B3H5 and B4R4. Inconsistencies in the initial experimental delta-11B values were responsible for the irregularities evident in 1,2-C2B3H7.