11 calixarene derivatives were evaluated for their ability to bind two clinically relevant lung cancer-associated VOCs: propanol-1 and acetonitrile. Host-guest interactions were modeled using density functional theory (DFT) to compute molecular descriptors (e.g., dipole moments, molecular area2) and Gibbs free energy (ΔG) of complex formation. Three hybrid DFT functionals – B3LYP, PBE0, and r2SCAN – were tested to assess their performance in predicting calixarene-VOC binding.

Ашина Ю.С. (науч. рук. Муравьев А.А.) A theoretical investigation of calixarene-based supramolecular systems for voc detection // Сборник тезисов докладов конгресса молодых ученых. Электронное издание. – СПб: Университет ИТМО, [2025]. URL: https://kmu.itmo.ru/digests/article/15490