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. 2018 Jun 19;9(26):5837–5841. doi: 10.1039/c8sc01682h

Table 1. Gibbs free energies of optimized gas phase structures for the stepwise methylation of [P(BIM)] at the PBEPBE/6-311+G(d,p) level of theory. N-methylation in blue and P-methylation in red.

Inline graphic
Inline graphic
N-Methylation eV P-Methylation eV
P(BIM) + 4 Me+ 0 P(BIM) + 4 Me+ 0
[P(BIMMe)]+ + 3 Me+ –5.38 [PMe(BIM)]+ + 3 Me+ –4.96
[P(BIMMe2)]2+ + 2 Me+ –8.34 [PMe(BIMMe)]2+ + 2 Me+ –7.40
[P(BIMMe3)]3+ + 1 Me+ –8.90 [PMe(BIMMe2)]3+ + 1 Me+ –7.49
[PMe(BIMMe3)]4+ –5.21 [PMe(BIMMe3)]4+ –5.21