Though, the sensor utilities of straight chain conducting polymers are well explored, however, the cyclic analogues are not much explored in this regard. The density functional theory calculations are performed to study the interaction behaviour of tetracyclic analogues such as tetrapyrrole (4CP), tetrafuran (4CF) and tetrathiophene (4CT) for the detection of harmful gases like, phosgene, thiophosgene and formaldehyde. The most stable interaction configurations, interaction energies (E_int), interaction distance (D_int), SAPT0 energies, NCI spectra, NBO charge transfer, HOMO-LUMO gaps and maximum absorbance are evaluated to understand the sensitivity and selectivity of these cyclic analogues toward poisonous gases. The results of all these properties illustrate that 4CP exhibits highest sensitivity towards analytes with the sequence of formaldehyde > phosgene > thiophosgene. The interaction energies are -10.91, -9.03 and -7.58 kcal mol^-1 for [email protected], [email protected] and [email protected] complexes, respectively. SAPT0 results depict that the electrostatic forces have strong influence in these complexes which indicates the presence of strong hydrogen bond between 4CP and analytes. However, this is not the case in other counterparts especially in 4CT based complexes. The highest sensitivity of 4CP enables it to act as promising sensing material for formaldehyde, phosgene and thiophosgene as compared to 4CF and 4CT.

虽然，对直链导电聚合物的传感器用途进行了很好的研究，但是，在这方面，对环状​​类似物的研究并不多。进行密度泛函理论计算以研究四环类似物（如四吡咯（4CP），四呋喃（4CF）和四噻吩（4CT））的相互作用行为，以检测光气，硫代光气和甲醛等有害气体。最稳定的相互作用构型，相互作用能（E _int），相互作用距离（D _int），SAPT0能量，NCI光谱，NBO电荷转移，HOMO-LUMO间隙和最大吸收度进行了评估，以了解这些环状类似物对有毒气体的敏感性和选择性。所有这些特性的结果表明，4CP对甲醛>光气>硫光气的序列的分析物表现出最高的灵敏度。相互作用能为-10.91，-9.03和-7.58 kcal mol ^-1分别用于[受电子邮件保护]，[受电子邮件保护]和[受电子邮件保护]复合体。SAPT0结果表明，静电力在这些配合物中具有强大的影响力，这表明4CP与分析物之间存在强氢键。但是，在其他同类产品中则不是这种情况，尤其是在基于4CT的复合物中。与4CF和4CT相比，4CP的最高灵敏度使其可以用作甲醛，光气和硫光气的有前途的传感材料。