Journal of Chemistry

Research Article

Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer (Methacrylic Acid) in a Molecularly Imprinted Polymer

Table 3

The number of hydrogen bonds, location, and the bond length under different proportions.


Imprinting ratio	Number of hydrogen bonds	Hydrogen bonding position	Bond length (Å)

1 : 1	2	N₁₃-H₃₅-O₃₆	1.72185
1 : 1	2	N₁₃-H₁₄-O₃₄	2.51531

1 : 2	4	O₄₂-H₄₃-N₁₃	1.72303
		N₁₃-H₁₄-O₄₁	2.54037
		N₁-H₃₆-O₃₅	1.72790
		O₃₄-H₃-N₁	2.47553

1 : 3	6	N₁-H₃₆-O₃₅	1.72984
		O₃₄-H₃-N₁	2.48082
		N₁₃-H₄₃-O₄₂	1.72965
		O₄₁-H₁₄-N₁₃	2.53673
		N₂₇-H₅₀-O₄₉	1.72705
		N₂₇-H₂₉-O₄₈	2.45109

1 : 4	6	O₆₄-H₆₅-N₁	1.72734
		N₁-H₂-O₆₃	2.46720
		N₁₃-H₅₈-O₅₇	1.74120
		O₅₆-H₁₄-N₁₃	2.43550
		N₂₇-H₅₁-O₅₀	1.54479
		O₄₉-H₂₈-N₂₇	2.14838

1 : 5	6	N₁-H₂₄-O₆₅	1.94986
		O₅₇-H₅₈-N₁	1.59082
		N₅-H₇₄-O₇₃	1.72609
		O₇₂-H₃₁-N₅	2.53888
		O₂₁-H₄₀-N₁₀	1.97375
		O₅₉-H₆₀-N₁₀	1.57419