Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

Al-Otaibi J. S., Mary Y. S., Mary Y. S., SERDAROĞLU G.

JOURNAL OF MOLECULAR MODELING, cilt.27, sa.4, 2021 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 27 Sayı: 4
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1007/s00894-021-04742-z
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Biotechnology Research Abstracts, CAB Abstracts, EMBASE, MEDLINE, Veterinary Science Database
  • Anahtar Kelimeler: DFT, SERS, Adipic acid, Nanocages, Docking, DOPED GRAPHENE, SEMICONDUCTOR SURFACES, MOLECULAR-STRUCTURE, MEP ANALYSIS, FT-IR, DENSITY, B12N12, NBO, DERIVATIVES, PRINCIPLES
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Drug delivery clusters based on nanocages recently have been the most capable to study. Adipic acid (ADPA) interaction mechanism over nanocages of X(Al/B)12Y(N/P)12 was investigated. We analyzed various electronic, chemical, and spectroscopic properties with nanocages of the adsorbed ADPA molecule. Adsorption energies were calculated to study the adsorption of ADPA with nanocages. Raman enhanced surface scattering is used to track the drug as an effective approach to vibrational spectroscopy. Detection of the drug has been investigated using the SERS properties of nanocages. Title drug acts as a donor of electrons and adsorbs at the electrophilic site of nanocages. Variations in chemical descriptors to recognize the sensing property of ADPA-nanocages are also noted. Analysis of various properties explains enhancement which makes it possible to detect the drug in other products.