Table 6.

Results of the energy decomposition analysis for the most favored fragmentation patterns of compounds 3–8. Energies are given in kcal mol⁻¹.

	3 (IMe)			5 (PPh2NH2)
	“do–do”	“da–yl”	“da–do”	“da–da”	“da–yl”	“yl–da”
ΔE Int	−482.0	−352.7	−250.2	−181.4	−314.4	−316.3
ΔE Pauli	476.4	785.4	747.5	786.3	818.5	841.5
ΔE elstat	−380.4	−457.5	−307.7	−357.0	−548.9	−550.2
ΔE Orb	−578.0	−680.6	−690.0	−610.7	−584.0	−607.6
ΔE prep(PPh3)	128.1	0.9	0.9	1.0	1.0	11.9
ΔE prep(L)	91.4	10.1	91.4	4.2	10.2	4.2
ΔE prep(C)	100.8	41.0	0.0	43.5	41.0	41.0
ΔE prep	320.3	52.0	92.3	48.7	52.2	57.1
BDE	152.5	297.2	152.5	133.0	260.4	257.6

	4 (IMe−)			6 (PPh2NH−)
	“do–do”	“da–yl”	“da–do”	“da–da”	“da–yl”	“yl–da”
ΔE Int	−487.1	−232.6	−258.1	−190.5	−197.0	−328.2
ΔE Pauli	517.6	797.3	761.3	776.6	798.7	822.9
ΔE elstat	−400.0	−411.3	−367.3	−351.7	−437.6	−507.7
ΔE Orb	−604.6	−618.5	−652.0	−615.5	−558.2	−643.4
ΔE prep(PPh3)	127.4	0.7	0.7	0.3	0.3	14.3
ΔE prep(L)	75.3	7.6	75.3	3.2	3.8	3.2
ΔE prep(C)	100.8	41.0	0.0	43.5	41.0	41.0
ΔE prep	303.5	49.3	76.0	47.1	45.2	58.5
BDE	174.4	179.4	174.4	143.5	149.7	268.1

	7 (SiMe3 −)	8 (CN−)		9 (PPh3)
	“da–yl”	“do–do”	“da–yl”	“da–da”	“da–yl”
ΔE Int	−202.7	−526.3	−256.0	−170.6	−304.9
ΔE Pauli	680.2	509.4	753.6	770.4	820.1
ΔE elstat	−388.0	−396.4	−387.4	−341.4	−532.8
ΔE Orb	−494.9	−639.2	−622.2	−599.6	−592.2
ΔE prep(PPh3)	1.3	127.5	0.6	1.1	1.1
ΔE prep(L)	3.0	131.0	0.4	1.1	11.5
ΔE prep(C)	41.0	100.8	41.0	43.5	41.0
ΔE prep	45.3	359.2	42.1	45.7	53.6
BDE	155.3	161.5	211.4	124.9	249.5