In this work, a descriptor selection procedure for a set of calixarenes potentially suitable for a nanophotonic sensor system for rapid detection of volatile organic compounds in gaseous biosamples is presented. Within this experiment, ΔG values of interaction with propanol-1 molecules in the gas phase, along with the other computational descriptors were calculated for the set of 11 calixarenes, and used for quantitative structure-property relationship (QSPR) modeling of the calixarene-based sensor sensitivity.

Ашина Ю.С., Кирсанов Д.О., Бойченко Е.С., Суркова А.А. (науч. рук. Кирсанов Д.О.) Qspr for predicting sensor characteristics of calixarenes for determination of volatile organic compounds // Сборник тезисов докладов конгресса молодых ученых. Электронное издание. – СПб: Университет ИТМО, [2025]. URL: https://kmu.itmo.ru/digests/article/14427