title: Tuning the constrained photophysics of a pyrazoline dye 3-naphthyl-1-phenyl-5-(4-carboxyphenyl)-2-pyrazoline inside the cyclodextrin nanocavities: A detailed insight via experimental and theoretical approach.
abstract: The modulation in the photophysics of a pyrazoline dye 3-naphthyl-1-phenyl-5-(4-carboxyphenyl)-2-pyrazoline (NPCP), when it drifts from bulk water into the nanocages of aqueous cyclodextrin solutions was investigated. The intramolecular charge transfer (ICT) fluorescence band intensity was found to increase with a blue shift in the presence of cyclodextrins. The results from1H NMR and1HH COSY NMR spectral analysis clearly points out the position of pyrazoline ring inside the cavity and its role in complexation process. A quantitative assessment of the emission intensity data on Benesi-Hildebrand (B-H) equation along with ESI-MS spectra reveals the probable stoichiometry of NPCP-CD complexes. Molecular docking and molecular dynamics studies were conducted for β/γ cyclodextrin associated inclusion complexes of NPCP. The results obtained by computational studies are in good relation with the data obtained through experimental methods and both ascertain the encapsulation of NPCP into cyclodextrins.
authors.affiliation: Department of Chemistry, College of Science, Sultan Qaboos University, Box 36, Al-khod 123, Oman.
authors.forename: Beena
authors.initials: B
authors.lastname: Varghese
authors.affiliation: Department of Chemistry, College of Science, Sultan Qaboos University, Box 36, Al-khod 123, Oman.
authors.forename: Saleh N
authors.initials: SN
authors.lastname: Al-Busafi
authors.affiliation: Department of Chemistry, College of Science, Sultan Qaboos University, Box 36, Al-khod 123, Oman. Electronic address: fsuliman@squ.edu.om.
authors.forename: FakhrEldin O
authors.initials: FO
authors.lastname: Suliman
authors.affiliation: Department of Chemistry, College of Science, Sultan Qaboos University, Box 36, Al-khod 123, Oman. Electronic address: alkindy@squ.edu.om.
authors.forename: Salma M Z
authors.initials: SMZ
authors.lastname: Al-Kindy
keywords: Complexation; Cyclodextrins; ESIMS; Fluorescence; Molecular modeling; NMR; Pyrazoline dye