Assembly of [Ni(Schiff)] Films on an Inert Surface: A Multiscale Computational Study

Abstract

This work is devoted to a multiscale computational study of metal complexes with SalEn-type Schiff bases aggregation phenomena, which play an important role in the synthesis of polymeric conductive films on electrode surfaces and strongly affect the structure of the resulting polymers. The choice of six relatively simple [Ni(Schiff)] complexes considered in this study was based on the expected steric and electronic effects of substituents and was intended to reflect the variety of molecularlevel properties. Molecular dynamics simulations were used to study the adsorption layers formation. A link between the possible dimer structures and the properties of films adsorbed at inert surfaces was established, and the primary types of possible structures for noncovalently bound dimeric complexes were identified. Quantum chemical DFT calculations were employed to investigate bimolecular aggregates. The existence of stable bimolecular units of [Ni(Schiff)] complexes is mainly determined by dispersion interactions, while their structure is predominantly governed by electrostatic interactions. The existence of the most favorable plane-parallel structure type was confirmed for all the complexes considered in this study. Along with the formation of hydrogen bonds, d−d and π−d orbital interactions are possible for some of the complexes, though these types of bonding appear to have a relatively small effect on the orientation of molecules in dimeric units.

An investigation of structure, Hirshfeld surface, and fluorescence properties of two dinuclear Ni (II) and Zn (II) salamo‐type complexes

“…As an important part of chemistry, coordination chemistry has always been active in various fields therein. [1][2][3][4][5][6][7][8][9][10] In salen-based ligands and their corresponding complexes, due to their potential application values, for several decades, the research heat is still great in modern coordination chemistry. Therefore, the construction of novel and functional metal complexes has become a research hotspot of salen-based ligands, with the further study of N 2 O 2 -donor ligands and their corresponding complexes, which has widely used in the fields of magnetism, [11][12][13] fluorescent materials [14][15][16][17][18] and catalysis.…”