Study on the reactivity of amino acid Chemosensor, NPFNP, with Ethanol : structural elucidation through single crystal XRD and DFT calculations

العناوين الأخرى

دراسة تفاعل كاشف الأحماض الأمينيه (NPFNP)‎ مع الإيثانول : كشف التركيب الجزيئي عن طريق استخدام الأشعة السينية (XRD)‎ للبلورات و قياسات الكثافة الإلكترونيه (DFT)‎

المؤلفون المشاركون

Varghese, Beena
al-Busafi, Salih N.
al-Kindi, Salma
Sulayman, Fakhr al-Din O.

المصدر

Sultan Qaboos University Journal for Science

العدد

المجلد 22، العدد 1 (30 يونيو/حزيران 2017)، ص ص. 16-28، 13ص.

الناشر

جامعة السلطان قابوس كلية العلوم

تاريخ النشر

2017-06-30

دولة النشر

سلطنة عمان

عدد الصفحات

13

التخصصات الرئيسية

العلوم الطبيعية والحياتية (متداخلة التخصصات)

الملخص 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.

نمط استشهاد جمعية علماء النفس الأمريكية (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

نمط استشهاد الجمعية الأمريكية للغات الحديثة (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

نمط استشهاد الجمعية الطبية الأمريكية (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

نوع البيانات

مقالات

لغة النص

الإنجليزية

الملاحظات

Includes bibliographical references : p. 27-28

رقم السجل

BIM-790029