Table 5.

Results of the energy decomposition analysis for all possible fragmentation patterns of the molecules 1 and 2 (da=dative bond, yl=ylidic electron‐sharing bond, do=double bond), energies [given in kcal mol⁻¹] are taken from the ADF program package at the BP86/TZ2P level.

1 (SO2PyH)	da–da	do–do	yl–yl	yl–do	do–yl	da–yl	yl–da	da–do	do–da
ΔE Int	−172.8	−487.0	−613.3	−391.4	−388.5	−301.1	−306.2	−257.0	−259.2
ΔE Pauli	703.8	574.7	1064.5	955.4	929.5	828.1	760.7	776.5	697.1
ΔE elstat	−303.3	−379.4	−974.4	−656.3	−658.1	−541.5	−492.5	−369.0	−320.8
ΔE Orb	−573.2	−682.3	−703.4	−690.6	−659.9	−587.7	−574.5	−664.5	−635.5
ΔE prep(PPh3)	1.8	127.5	11.1	11.1	127.5	1.8	11.1	1.8	127.5
ΔE prep(L)	2.7	127.7	4.8	127.7	4.8	4.8	2.7	127.7	2.7
ΔE prep(C)	43.5	100.8	0.0	0.0	0.0	41.0	41.0	0.0	0.0
ΔE prep	48.1	356.0	15.9	138.8	132.2	47.6	54.8	129.5	130.1
BDE	125.0	125.0	594.8	249.6	251.8	251.8	249.6	125.0	125.0

2 (SO2Ph−)	da–da	do–do	yl–yl	yl–do	do–yl	da–yl	yl–da	da–do	do–da
ΔE Int	−168.7	−464.7	−507.9	−375.2	−277.1	−192.4	−305.3	−237.5	−252.3
ΔE Pauli	761.7	608.6	1107.7	1005.6	988.4	835.6	816.4	790.6	766.5
ΔE elstat	−336.3	−403.7	−870.9	−649.2	−594.0	−444.6	−486.1	−362.9	−365.4
ΔE Orb	−594.1	−669.6	−744.7	−731.7	−671.5	−583.4	−635.6	−665.2	−653.4
ΔE prep(PPh3)	0.0	122.0	12.9	12.9	122.0	0.0	12.9	0.0	122.0
ΔE prep(L)	3.0	112.6	4.2	112.6	4.2	4.2	3.0	112.6	3.0
ΔE prep(C)	43.5	100.8	0.0	0.0	0.0	41.0	41.0	0.0	0.0
ΔE prep	46.5	335.4	17.1	125.5	126.1	45.2	56.9	112.6	124.9
BDE	122.3	122.3	488.6	246.9	145.6	145.6	246.9	122.3	122.3