عرض بسيط للتسجيلة

المؤلفBani-Yaseen, Abdulilah Dawoud
المؤلفAl-Balawi, Mona
تاريخ الإتاحة2016-02-22T09:04:54Z
تاريخ النشر2014-06
اسم المنشورPhysical Chemistry Chemical Physics
المصدرScopus
الاقتباسBani-Yaseen, A.D., Al-Balawi, M. "The solvatochromic, spectral, and geometrical properties of nifenazone: A DFT/TD-DFT and experimental study", (2014) Physical Chemistry Chemical Physics, 16 (29), pp. 15519-15526.
الرقم المعياري الدولي للكتاب1463-9076
معرّف المصادر الموحدhttp://dx.doi.org/10.1039/c4cp01679c
معرّف المصادر الموحدhttp://hdl.handle.net/10576/4174
الملخصThe solvatochromic, spectral, and geometrical properties of nifenazone (NIF), a pyrazole-nicotinamide drug, were experimentally and computationally investigated in several neat solvents and in hydro-organic binary systems such as water-acetonitrile and water-dioxane systems. The bathochromic spectral shift observed in NIF absorption spectra when reducing the polarity of the solvent was correlated with the orientation polarizability (?f). Unlike aprotic solvents, a satisfactory correlation between ?max and ?f was determined (linear correlation of regression coefficient, R, equal to 0.93) for polar protic solvents. In addition, the medium-dependent spectral properties were correlated with the Kamlet-Taft solvatochromic parameters (?, ?, and ?*) by applying a multiple linear regression analysis (MLRA). The results obtained from this analysis were then employed to establish MLRA relationships for NIF in order to estimate the spectral shift in different solvents, which in turn exhibited excellent correlation (R > 0.99) with the experimental values of ?max. Density functional theory (DFT) and time-dependent DFT theory calculations coupled with the integral equation formalism-polarizable continuum model (IEF-PCM) were performed to investigate the solvent-dependent spectral and geometrical properties of NIF. The calculations showed good and poor agreements with the experimental results using the CAM-B3LYP and B3LYP functionals, respectively. Experimental and theoretical results confirmed that the chemical properties of NIF are strongly dependent on the polarity of the chosen medium and its hydrogen bonding capability. This in turn supports the hypothesis of the delocalization of the electron density within the pyrazole ring of NIF.
اللغةen
الناشرRoyal Society of Chemistry
الموضوعAcetonitriles
Anti-Inflammatory Agents, Non-Steroidal
Antipyrine
Dioxanes
Hydrogen Bonding
Niacinamide
Quantum Theory
Spectrometry, Fluorescence
Spectrophotometry, Ultraviolet
العنوانThe solvatochromic, spectral, and geometrical properties of nifenazone: A DFT/TD-DFT and experimental study
النوعArticle
الصفحات15519-15526
رقم العدد29
رقم المجلد16
dc.accessType Abstract Only


الملفات في هذه التسجيلة

الملفاتالحجمالصيغةالعرض

لا توجد ملفات لها صلة بهذه التسجيلة.

هذه التسجيلة تظهر في المجموعات التالية

عرض بسيط للتسجيلة