Chemosensor engineering : Effects of halogen attached to carbon-carbon triple bond substituent on absorption energy of pyridine : DFT-study
المؤلفون المشاركون
Al Abd al-Hamid, Amir A. G.
Kanan, Sufyan
Jazazi, Taghrid M. A.
al-Nimrat, Amarat Y.
al-Shubul, Tariq M. A.
المصدر
العدد
المجلد 11، العدد 1 (31 مارس/آذار 2016)، ص ص. 8-25، 18ص.
الناشر
جامعة اليرموك عمادة البحث العلمي و الدراسات العليا
تاريخ النشر
2016-03-31
دولة النشر
الأردن
عدد الصفحات
18
التخصصات الرئيسية
الموضوعات
الملخص EN
Pyridine, C5H5N, and pyridine derivatives of the structure C5(S)nH5-nN (S = -C≡C-X; X = F, Cl, Br, I) have been studied theoretically using DFT computation employing the B3LYP/LanL2DZ level of theory.
Effects of substituent halogenation on electron density enrichment of the pyridine nitrogen, and thus its effectiveness as an electron donor have been investigated.
Computational results showed that the substituent halogenation does affect the charge density accumulation on the nitrogen atom of pyridine as well as the C2=N and -C≡C- bond lengths and the C2 N C6 bond angle.
In addition, charge density localization on the nitrogen atom has been found to depend on the number and position of side substituents.
Hardness of the halogen atom attached to the tail of the side substituent has been proved to be a determining factor in promoting and qualifying substituted pyridines to act as effective electron donors.
The influence of substituent halogenation on electronic localization or delocalization is further viewed by showing (1) charge density distribution surfaces and (2) occupancy of the HOMO molecular orbitals.
The conclusions extracted from this investigation support our previous findings in earlier studies through which we attempt to gain more insights toward putting hands on key factors that are anticipated to qualify chelates to be good stabilizers for metal ion complexes that are demanded as chemosensors.
Furthermore, this study is considered an important step of progress in our pursued research work that aims to promote inorganic complexes to act as accessible and low energy absorbers.
This is essential when inorganic complexes are needed to be employed as colorimertric detectors in the field of chemosensation.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Al Abd al-Hamid, Amir A. G.& Kanan, Sufyan& al-Shubul, Tariq M. A.& Jazazi, Taghrid M. A.& al-Nimrat, Amarat Y.. 2016. Chemosensor engineering : Effects of halogen attached to carbon-carbon triple bond substituent on absorption energy of pyridine : DFT-study. Jordan Journal of Chemistry،Vol. 11, no. 1, pp.8-25.
https://search.emarefa.net/detail/BIM-678207
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Al Abd al-Hamid, Amir A. G.…[et al.]. Chemosensor engineering : Effects of halogen attached to carbon-carbon triple bond substituent on absorption energy of pyridine : DFT-study. Jordan Journal of Chemistry Vol. 11, no. 1 (Mar. 2016), pp.8-25.
https://search.emarefa.net/detail/BIM-678207
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Al Abd al-Hamid, Amir A. G.& Kanan, Sufyan& al-Shubul, Tariq M. A.& Jazazi, Taghrid M. A.& al-Nimrat, Amarat Y.. Chemosensor engineering : Effects of halogen attached to carbon-carbon triple bond substituent on absorption energy of pyridine : DFT-study. Jordan Journal of Chemistry. 2016. Vol. 11, no. 1, pp.8-25.
https://search.emarefa.net/detail/BIM-678207
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 23-25
رقم السجل
BIM-678207
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر