Table 3 Distinctive intramolecular donor–acceptor interactions and NBO stabilization energies of the studied systems calculated with the M062X-D3BJ/cc-pVTZ theoretical model.

Systems	Donor orbital	Occupancy	Acceptor orbital	Occupancy	\({E}^{2}\)(kcal/mol)	\({\varepsilon }_{j}\)-\({\varepsilon }_{(i)}\)	\({F}_{(i,j)}\)
PClH	\(\pi\)*C₃–C₄	0.24752	\(\pi\)*C₅–C₆	0.21626	163.03	0.02	0.097
PClH	\(\pi\)*C₅–C₆	0.21626	\(\pi\)*C₁–C₂	0.14219	38.86	0.05	0.089
COCl₂@PClH	\(\pi\)*C₃–C₄	0.24941	\(\pi\)*C₅–C₆	0.21458	132.94	0.02	0.099
COCl₂@PClH	\(\pi\)*C₅–C₆	0.21458	\(\pi\)* C₁–C₂	0.14334	41.44	0.04	0.091
CO₂@PClH	\(\pi\)*C₃-C₄	0.24974	\(\pi\)*C₅–C₆	0.21533	137.50	0.02	0.099
CO₂@PClH	LP₍₂₎ O₂₂	0.95493	\(\pi\)* C₂₀–O₂₁	0.25004	54.57	0.18	0.127
NO₂@PClH	LP₍₃₎ O₂₀	1.46801	σ*O₂₁–N₂₂	0.58796	242.15	0.22	0.211
NO₂@PClH	LP₍₃₎ O₂₀	1.40428	\(\pi\)*O₂₁–N₂₂	0.04856	163.40	0.06	0.100
SO₂@PClH	LP₍₃₎ O₁₆	0.86382	LP*₍₁₎ H₁₄	0.24140	63.41	0.36	0.203
SO₂@PClH	LP₍₃₎ O₂₀	0.78472	σ*O₂₁–S₂₂	0.18854	49.67	0.27	0.148
H₂S@PClH	\(\pi\)*C₃–C₄	0.21079	\(\pi\)*C₅–C₆	0.19343	169.30	0.02	0.104
H₂S@PClH	\(\pi\)*C₅–C₆	0.19343	\(\pi\)*C₁–C₂	0.15925	128.68	0.02	0.099

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