New insights into prediction of weak π–π complex association through proton-nuclear magnetic resonance analysis

BMC Chemistry

Table 2 Hypothesis tests for complex constants

Acceptors	Null	\(K\)		\({\Delta }_{C}\)
Acceptors	Null	P-value	Result	P-value	Result
1,3-DNB	H₂ = H₄	0	Reject	0	Reject
	H₂ = H₅	0	Reject	0	Reject
	H₄ = H₅	0	Reject	0	Reject
1,3-BTFMB	H₂ = H₄	0	Reject	0	Reject
	H₂ = H₅	0	Reject	0	Reject
	H₄ = H₅	0	Reject	0	Reject
NB	H₂ = H₃	0	Reject	0	Reject
	H₂ = H₄	0	Reject	0	Reject
	H₃ = H₄	0	Reject	0	Reject
1,2,4-TCB	H₃ = H₅	0	Reject	0	Reject
	H₃ = H₆	0	Reject	0	Reject
	H₅ = H₆	0	Reject	0.377	Accept
1,2-DCB	H₃ = H₄	0	Reject	0	Reject
TA	H_Ring = H_Ald	0.902	Accept	0	Reject
Py	H₂ = H₃^(a)	0	Reject	0	Reject
	H₂ = H₄	0	Reject	0	Reject
	H₃ = H₄	0	Reject	0	Reject

The null hypothesis: \({\varvec{H}}_{{\varvec{i}}} = {\varvec{H}}_{{\varvec{j}}}\) and alternative hypothesis: \({\varvec{H}}_{{\varvec{i}}} \ne {\varvec{H}}_{{\varvec{j}}}\). α is set as 0.05/n. where n is the number of the tested groups. The P-values that are too small to present are denoted as “0” in the table
^(a)The bootstrap distributions for ortho protons (H2 and H6) of Py exhibit the negative percentile range, − 0.058 and − 0.017 \({\text{M}}^{ - 1}\) for \(K\) and the range, − 2.83 and − 0.81 ppm for \({\Delta }_{C}\)

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