Table 4 Second-order perturbative analysis of donor–acceptor interactions from the Fock matrix in the NBO basis for compound (3) in its non-protonated gas-phase form.

From: A multiscale computational investigation for protection of carbon steel surface by pyrazolo-pyrimidine derivatives

Donnor	Type	Acceptor	Type	E₂	Donor	Type	Acceptor	Type	E₂
C₁–N₂	σ	C₁–N₆	σ*	0.9	C₃₆–C₃₉	P	N₁₈–C₂₅	σ*	2.33
C₁–N₂	σ	N₂–C₃	σ*	1.27	C₃₆–C₃₉	P	C₁₉–N₂₄	σ*	3.04
C₁–N₂	σ	C₃–N₁₈	σ*	6.41	C₁–N₂	P	C₃–C₄	p*	26.28
C₁–N₆	σ	C₁–N₂	σ*	1.0	C₁–N₂	P	C₅–N₆	p*	7.20
C₁–N₆	σ	C₅–N₆	σ*	1.01	C₃–C₄	P	C₁–N₂	p*	11.53
C₁–N₆	σ	C₅–O₈	σ*	4.81	C₃–C₄	P	C₅–N₆	p*	36.20
N₂–C₃	σ	C₁–N₂	σ*	0.9	C₃–C₄	P	C₁₉–N₂₄	p*	19.79
N₂–C₃	σ	C₃–C₄	σ*	2.05	C₅–N₆	P	C₁–N₂	p*	33.55
N₂–C₃	σ	C₃–N₁₈	σ*	1.45	C₅–N₆	P	C₃–C₄	p*	7.55
C₃–C₄	σ	N₁₈–C₂₅	σ*	4.69	C₁₉–N₂₄	P	C₃–C₄	p*	10.24
C₃–C₄	σ	C₅–O₈	σ*	4.38	C₂₅–C₂₆	P	C₂₈–C₃₂	p*	20.36
C₃–C₄	σ	C₁₉–N₂₀	σ*	4.69	C₂₈–C₃₂	P	C₂₇–C₃₀	p*	20.92
C₃–N₁₈	σ	C₁–N₂	σ*	1.62	C₂₇–C₃₀	P	C₂₅–C₂₆	p*	20.98
C₃–N₁₈	σ	N₂–C₃	σ*	1.74	C₂₇–C₃₀	P	C₂₈–C₃₂	p*	19.28
C₃–N₁₈	σ	C₄–C₅	σ*	2.06	C₂₈–C₃₂	P	C₂₅–C₂₆	p*	20.02
C₃–N₁₈	σ	N₁₈–C₂₅	σ*	2.14	C₂₈–C₃₂	p	C₂₇–C₃₀	p*	20.92
C₃–N₁₈	σ	C₂₅–C₂₇	σ*	1.27	LP1 N₂	n	C₁–N₆	σ*	11.27
C₄–C₅	σ	C₃–C₄	σ*	3.06	LP1 N₂	n	C₃–C₄	σ*	9.08
C₄–C₅	σ	C₄–C₁₉	σ*	5.47	LP1 N₂	n	C₃–N₁₈	σ*	3.14
C₄–C₅	σ	O₈–C₉	σ*	3.54	LP1 N₆	n	C₁–N₂	σ*	10.67
C₄–C₁₉	σ	N₂–C₃	σ*	4.95	LP1 N₆	n	C₄–C₅	σ*	9.42
C₄–C₁₉	σ	C₄–C₅	σ*	5.31	LP1 N₆	n	C₅–O₈	σ*	5.74
C₅–N₆	σ	C₄–C₅	σ*	3.14	LP1 O₈	n	C₄–C₅	σ*	0.97
C₅–N₆	σ	C₄–C₁₉	σ*	2.61	LP1 O₈	n	C₅–N₆	p*	7.33
C₉–C₁₂	σ	C₁₅–O₁₇	σ*	2.13	LP2 O₈	n	C₅–N₆	p*	42.25
C₁₂–C₁₅	σ	C₁₅–O₁₆	σ*	1.22	LP1 O₈	n	C₉–C₁₂	σ*	5.13
C₁₂–C₁₅	σ	O₁₇–C₃₆	σ*	3.87	LP1 O₁₆	n	C₁₂–C₁₅	σ*	2.21
O₁₇–C₃₆	σ	C₁₂–C₁₅	σ*	2.37	LP1 O₁₆	n	C₁₅–O₁₇	σ*	1.34
N₁₈–N₂₄	σ	N₂–C₃	σ*	3.88	LP2 O₁₆	n	C₁₂–C₁₅	σ*	18.30
N₁₈–N₂₄	σ	C₁₉–C₂₀	σ*	3.93	LP2 O₁₆	n	C₁₅–O₁₇	σ*	31.97
N₁₈–C₂₅	σ	C₃–N₁₈	σ*	2.03	LP1 O₁₇	n	C₁₅–O₁₇	σ*	7.95
C₁₉–N₂₄	σ	C₄–C₅	σ*	3.40	LP2 O₁₇	n	C₁₅–O₁₇	p*	44.18
C₂₅–C₂₆	σ	N₁₈–N₂₄	σ*	3.20	LP2 O₁₇	n	C₃₆–C₃₉	p*	4.68
C₂₅–C₂₆	σ	C₂₅–C₂₇	σ*	4.53	LP1 N₁₈	n	C₃–C₄	p*	45.95
C₂₆–C₂₈	σ	C₂₈–C₃₂	σ*	2.78	LP1 N₁₈	n	C₁₉–N₂₄	p*	17.04
C₂₇–C₃₀	σ	N₁₈–C₂₅	σ*	3.47	LP1 N₁₈	n	C₂₅–C₂₆	p*	28.92
C₂₇–C₃₀	σ	C₂₅–C₂₇	σ*	3.14	LP1 N₂₄	n	C₃–N₁₈	σ*	5.93
C₂₅–C₂₇	σ	C₃–N₁₈	σ*	3.29	LP1 N₂₄	n	C₄–C₁₉	σ*	5.63
C₂₅–C₂₇	σ	C₂₅–C₂₆	σ *	4.48	–	–	–	–	–
C₂₆–C₂₈	σ	N₁₈–C₂₅	σ *	3.74	–	–	–	–	–
C₂₆–C₂₈	σ	C₂₅–C₂₆	σ *	3.15	–	–	–	–	–
C₂₈–C₃₂	σ	C₂₆–C₂₈	σ *	2.63	–	–	–	–	–
C₃₀–C₃₂	σ	C₂₇–C₃₀	σ *	2.64	–	–	–	–	–

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Table 4 Second-order perturbative analysis of donor–acceptor interactions from the Fock matrix in the NBO basis for compound (3) in its non-protonated gas-phase form.

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