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Carboxyl functionalization enables selective and practical dopamine sensing on biphenylene nanotubes: A DFT study

Qamar AbuhassanDepartment of Pharmaceutics and Pharmaceutical Technology, School of Pharmacy, University of Jordan, Amman, 11942, JordanGhada Al-AssiFaculty of Allied Medical Sciences, Hourani Center for Applied Scientific Research, Al-Ahliyya Amman University, Amman, JordanAmmar Yasir AhmedCollege of Pharmacy, University of Al Maarif, Al Anbar 31001, IraqMaharshikumar B. ShuklaRekha M. MDepartment of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Bangalore, Karnataka, IndiaIrwanjot KaurCentre for Research Impact and Outcome, Chitkara University, Rajpura, Punjab, IndiaHarvinder Singh SohalDepartment of Chemistry, University Institute of Sciences, Chandigarh University, Mohali, Punjab, IndiaHasan Ali AlsailawiDepartment of Basic Sciences, College of Dentistry, University of Kerbala, 56001 Karbala, IraqS. UsanovDepartment of Exact Sciences, Kimyo International University in Tashkent, Shota Rustaveli str. 156, Tashkent 100121, UzbekistanSania IbragimovaDepartment of Physics, National Research University TIIAME, Kori Niyoziy 39, Tashkent 100000, UzbekistanDilfuza BegmatovaNational University of Uzbekistan, Tashkent 100174, Uzbekistan

2026en

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Annotatsiya

This study investigated the adsorption and sensing performance of dopamine (DA), epinephrine (EP), norepinephrine (NE), and catechol (CA) on pristine and carboxyl-functionalized biphenylene nanotubes (BPNT and FBPNT) using density functional theory. Pristine BPNT showed weak interactions with the analytes, indicated by low adsorption energies and minimal changes in the frontier molecular orbitals energy gap. In contrast, carboxyl functionalization enhanced the nanotube's electronic activity and interactions with the target molecules. FBPNT-DA exhibited the best balance of adsorption strength and recoverability, with a notable change in the frontier molecular orbitals gap and moderate recovery time at room temperature. EP and NE demonstrated stronger interactions, leading to stable complexes, while CA had weaker binding and faster desorption. Analyses confirmed hydrogen bonding and charge-transfer interactions, supporting the adsorption mechanism. Overall, carboxyl-functionalized BPNT is a promising and selective candidate for DA sensing applications.

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DOI: 10.1016/j.chemphys.2026.113407

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