Effect of some substituents on the optimization and electronic properties of cyclopentane and Di-cyclopentane
المؤلفون المشاركون
Muhammad, Saja Majid
Abd al-Jalil, Haydar M.
المصدر
Journal of Babylon University : Journal of Applied and Pure Sciences
العدد
المجلد 25، العدد 3 (30 سبتمبر/أيلول 2017)، ص ص. 1088-1097، 10ص.
الناشر
تاريخ النشر
2017-09-30
دولة النشر
العراق
عدد الصفحات
10
التخصصات الرئيسية
الملخص EN
This work reports a theoretical study to investigate the best geometric optimization and electronic structure for cyclopentane and di-cyclopentane molecules by using density functional theory (DFT) at B3LYP level with basis set 6-31G.
Cyclopentane molecule is original molecule before replacing the carbon atoms by nitrogen and oxygen atoms.
The effect of substitute on cyclopentane and di- cyclopentane molecules discussed based on the calculate of optimization parameters and the electronic properties.
The electronic properties which included total energy, energy gap, ionization potential, electronic affinity, chemical potential, hardness, charge transfer, softness, electronegativity and electrophilicity, have been found with varying differences for each molecule.
In this work we found some of these properties (energy gap, total energy and hardness) increasing after replacing C atom by N and O atoms and (C4H5N) considered from insulation materials and more hardness than studied molecules because it has larger magnitude from energy gap and hardness, in addition to this molecule less affinity with the physical medium, while (C8H5NO) more affinity with the physical medium that makes it more stability comparing with other molecules.
Calculations are carried out by employing the Gaussian 09 package of program.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Abd al-Jalil, Haydar M.& Muhammad, Saja Majid. 2017. Effect of some substituents on the optimization and electronic properties of cyclopentane and Di-cyclopentane. Journal of Babylon University : Journal of Applied and Pure Sciences،Vol. 25, no. 3, pp.1088-1097.
https://search.emarefa.net/detail/BIM-1140841
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Abd al-Jalil, Haydar M.& Muhammad, Saja Majid. Effect of some substituents on the optimization and electronic properties of cyclopentane and Di-cyclopentane. Journal of Babylon University : Journal of Applied and Pure Sciences Vol. 25, no. 3 (2017), pp.1088-1097.
https://search.emarefa.net/detail/BIM-1140841
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Abd al-Jalil, Haydar M.& Muhammad, Saja Majid. Effect of some substituents on the optimization and electronic properties of cyclopentane and Di-cyclopentane. Journal of Babylon University : Journal of Applied and Pure Sciences. 2017. Vol. 25, no. 3, pp.1088-1097.
https://search.emarefa.net/detail/BIM-1140841
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 1097
رقم السجل
BIM-1140841
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