Cu-phthalocyanine (CuPc) and five of its metal variants (M = Mg, Mn, Co, Ni, and Zn) have been studied by density functional theory (DFT) methods for sensing five volatile organic compounds – isoprene, acetone, ammonia, methanol, and methane. Having performed experimental validation of the methods, interaction energies, binding configurations, changes in charge distributions and energy levels after interaction, and interaction barriers were studied to account for the sensitivity trend across the analytes for CuPc, while also providing supporting data from experiments carried out herein. It is also demonstrated that relatively simple calculations of interaction barrier can result in quick screening of metal-Pc variants for an analyte without any extensive experimental or computational efforts. Present literature lacks such detailed studies for these materials and analytes. Thus, this work would consolidate the understanding of sensing phenomena at the electronic structure level that could be useful for emerging technologies in gas sensing.

铜酞菁（CuPc）及其五个金属变体（M = Mg，Mn，Co，Ni和Zn）已通过密度泛函理论（DFT）方法进行了研究，用于检测五种挥发性有机化合物-异戊二烯，丙酮，氨，甲醇和甲烷。对方法进行了实验验证，研究了相互作用能，结合构型，相互作用后电荷分布和能级的变化以及相互作用势垒，以说明整个分析物对CuPc的敏感性趋势，同时还提供了来自进行的实验的支持数据在此处。还证明了相对简单的相互作用势垒计算可以无需任何大量的实验或计算工作即可快速筛选金属-Pc变异体的分析物。目前的文献缺乏对这些材料和分析物的详细研究。因此，这项工作将巩固对电子结构级别的传感现象的理解，这对于新兴的气体传感技术很有用。