Time-dependent morphology evolution and density functional theory calculations to study crystal growth process of a triphenylamine nanorod

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• Crystals of a triphenylamine derivative in micro- and macro- size were investigated.
• Weak interactions between adjacent molecules were computational calculated through DFT method to study the orientation growth.
• The calculation result was helpful to understand the relationship of molecular structure and crystal growth process.

In this study, a typical intramolecular charge transfer (ICT) triphenylamine derivative, [4-(diphenylamino)phenyl]methylenepropanedinitrile (abbreviated as DPMP) was synthesized. Controllable one dimensional (1D) nanocrystals of DPMP have been obtained through reprecipitation method. The thermodynamic relationship of the molecular structure and growth process in nanometer scale of DPMP was investigated through density functional theory (DFT) calculation, which was performed on the weak interactions between adjacent molecules. The results showed that the assembling interactions along a axis were much stronger than that along b and c axis, which meant that 1D orientation growth along a axis would be the most stable state in thermodynamics, that is to say, DPMP molecules tended to form 1D orientation structure. The study is helpful to understand the relationship of molecular structure, weak interactions, orientation growth process and self-assembling morphology.

Crystals in micro- and macro- size of [4-(diphenylamino)phenyl]methylene-propanedinitrile were investigated. Weak interactions between adjacent molecules were computational calculated through time-dependent density functional theory to understand the relationship between molecular structure and crystal growth process.Figure optionsDownload as PowerPoint slide