Study of optically active 3-methoxy-N-(pyridin-4-yl)pyridin-4-amine intercalated into zirconium 4-sulfophenylphosphonate layers by molecular simulation methods
Abstract
We used classical molecular simulation methods to study various arrangements of intercalated optically active 4-4'-dipyridylamine derivatives within the interlayers of zirconium 4-sulfophenylphosphonates (ZrSPhP). One from these derivatives are the molecules of 3 methoxy-N-(pyridin-4-yl)pyridin-4-amine (moAPY2), which were placed among the ZrSPhP layers.
Their mutual positions and orientations were calculated by the molecular simulation methods to find conformations and arrangements with the lowest value of total potential energy and with respect to the values of total dipole moment of the intercalates within the interlayer space. The final calculated model showed partially disordered arrangement of moAPY2 molecules and higher values of dipole moment compared to the original molecule of N-(pyridin-4-yl)pyridin-4-amine (APY2) indicating the moAPY2 molecules to be a promising derivative for non-linear optical applications after solving complications during the chemical synthesis of this type of intercalate.