Study on the reactivity of amino acid Chemosensor, NPFNP, with Ethanol : structural elucidation through single crystal XRD and DFT calculations
Other Title(s)
دراسة تفاعل كاشف الأحماض الأمينيه (NPFNP) مع الإيثانول : كشف التركيب الجزيئي عن طريق استخدام الأشعة السينية (XRD) للبلورات و قياسات الكثافة الإلكترونيه (DFT)
Joint Authors
Varghese, Beena
al-Busafi, Salih N.
al-Kindi, Salma
Sulayman, Fakhr al-Din O.
Source
Sultan Qaboos University Journal for Science
Issue
Vol. 22, Issue 1 (30 Jun. 2017), pp.16-28, 13 p.
Publisher
Sultan Qaboos University College of Science
Publication Date
2017-06-30
Country of Publication
Oman
No. of Pages
13
Main Subjects
Natural & Life Sciences (Multidisciplinary)
Abstract EN
A novel ethoxy derivative of an amino acid chemosensor, 3-naphthyl-1-phenyl-5-(2ʹ-fluoro-5ʹ-nitrophenyl)-2-pyrazoline (NPFNP), has been synthesized and characterized by different spectroscopic methods.
A single crystal of the ethoxy derivative, 3-naphthyl-1-phenyl-5-(2ʹ-ethoxy-5ʹ-nitrophenyl)-2-pyrazoline NPENP, has been obtained and characterized.
The structure holds interest as it carries biologically active pyrazoline as a central ring attaching to electron donating and withdrawing substituents.
The major motivation for this work was to gain detailed insight into the structural parameters of this compound for investigating the influence of crystal packing and geometrical dimensions on optical properties.
Time-dependent DFT calculations have been employed for comparing the XRD data with theoretical parameters.
The results show that the DFT method at B3LYP/6-31G level can well reproduce the structure of the title compound.
American Psychological Association (APA)
Varghese, Beena& al-Busafi, Salih N.& Sulayman, Fakhr al-Din O.& al-Kindi, Salma. 2017. Study on the reactivity of amino acid Chemosensor, NPFNP, with Ethanol : structural elucidation through single crystal XRD and DFT calculations. Sultan Qaboos University Journal for Science،Vol. 22, no. 1, pp.16-28.
https://search.emarefa.net/detail/BIM-790029
Modern Language Association (MLA)
Varghese, Beena…[et al.]. Study on the reactivity of amino acid Chemosensor, NPFNP, with Ethanol : structural elucidation through single crystal XRD and DFT calculations. Sultan Qaboos University Journal for Science Vol. 22, no. 1 (2017), pp.16-28.
https://search.emarefa.net/detail/BIM-790029
American Medical Association (AMA)
Varghese, Beena& al-Busafi, Salih N.& Sulayman, Fakhr al-Din O.& al-Kindi, Salma. Study on the reactivity of amino acid Chemosensor, NPFNP, with Ethanol : structural elucidation through single crystal XRD and DFT calculations. Sultan Qaboos University Journal for Science. 2017. Vol. 22, no. 1, pp.16-28.
https://search.emarefa.net/detail/BIM-790029
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 27-28
Record ID
BIM-790029