Iodine Coadsorbed OH-Copper Phthalocyanine for Dopamine Sensing – A DFT Study

Abstract

Density Functional Theory (DFT) was employed to investigate the sensing behavior of the neurotransmitter dopamine (DA) when interacting with OH-functionalized copper phthalocyanines (CuPCs) and copper phthalocyanines coadsorbed with iodine (CuIPc), both in gaseous and aqueous media. The study revealed that CuIPc demonstrates a superior capacity for detecting dopamine molecules compared to CuPc. Within these complexes, hydrogen bonds and coordination bonds were observed, with hydrogen bonds playing a pivotal role in the dopamine adsorption process. The enhanced electrical conductivity of CuPc sheets after iodine adsorption, along with the high adsorption energy of the iodine-coadsorbed CuPc/DA complexes, underscores the significance of iodine in this context. It is noteworthy that the utilization of iodine significantly enhances the sensing response for dopamine. In summary, copper phthalocyanine coadsorbed with iodine emerges as a promising material for dopamine sensors, offering possibilities for further advancements in this field.