![](/images/graphics-bg.png)
1,3-dipolar cycloaddition reaction of benzyl azide with cyclohex-2-en-1-one : experimental and computational study
المؤلفون المشاركون
Abu Urabi, Sultan T.
Madwar, Rushdi
Atfeh, Adnan
Shuraytih, Thana
Badawi, Muhammad Abd al-Hakim
المصدر
العدد
المجلد 6، العدد 3 (30 سبتمبر/أيلول 2011)، ص ص. 257-269، 13ص.
الناشر
جامعة اليرموك عمادة البحث العلمي و الدراسات العليا
تاريخ النشر
2011-09-30
دولة النشر
الأردن
عدد الصفحات
13
التخصصات الرئيسية
الموضوعات
الملخص EN
It has been found that 1,3-dipolar cycloaddition reaction of benzyl azide with cyclohex-2-en-1-one leads to the formation of 1,2,3-triazole in ethanol and at room temperature.
The isolated and purified product was characterized by spectral methods IR, 1H-NMR, 13C- NMR, Cosy, Dept-135 and MS.
Ab initio calculations were carried out with the Complete Basis Set (CBS-4M) Model Chemistry of Petersson and coworkers in order to obtain very accurate energies.
Geometry optimization and vibrational frequency calculations were performed on reactants, adducts, final products, and the transition states using CBS-4M model.
CBS-4M begins with a HF / 3-21G(d) geometry optimization.
The zero point energy is computed at the same level.
It then uses a large basis set SCF calculation as a base energy, and an MP2/6-31+G calculation with a CBS extrapolation to correct the energy through second order.
An MP4(SDQ) / 6-31+(d,p) calculation is used to approximate higher order contributions.
Enthalpies, free energies, rate constants, and the accompanying activation energies of the initial steps in the two possible routes of 1, 3-dipolar cycloaddition reaction of the benzyl azide with cyclohex-2-en-1-one in the gas-phase were evaluated at the CBS-4M level of theory.
The energies of the all adducts were obtained at this level confirming that the exo(1) adduct in route(1) is more stable then endo(1), but in route (2) the endo(2) adduct is more stable than exo(2).
In addition, product (1) has lower energy, than product (2).
In summary, it has been found that the thermodynamic and kinetic adducts in step(1) are exo(1) and endo(1), respectively, while in route(2) the thermodynamic and kinetic adduct is endo (2).
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Shuraytih, Thana& Abu Urabi, Sultan T.& Madwar, Rushdi& Atfeh, Adnan& Badawi, Muhammad Abd al-Hakim. 2011. 1,3-dipolar cycloaddition reaction of benzyl azide with cyclohex-2-en-1-one : experimental and computational study. Jordan Journal of Chemistry،Vol. 6, no. 3, pp.257-269.
https://search.emarefa.net/detail/BIM-270259
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Shuraytih, Thana…[et al.]. 1,3-dipolar cycloaddition reaction of benzyl azide with cyclohex-2-en-1-one : experimental and computational study. Jordan Journal of Chemistry Vol. 6, no. 3 (Sep. 2011), pp.257-269.
https://search.emarefa.net/detail/BIM-270259
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Shuraytih, Thana& Abu Urabi, Sultan T.& Madwar, Rushdi& Atfeh, Adnan& Badawi, Muhammad Abd al-Hakim. 1,3-dipolar cycloaddition reaction of benzyl azide with cyclohex-2-en-1-one : experimental and computational study. Jordan Journal of Chemistry. 2011. Vol. 6, no. 3, pp.257-269.
https://search.emarefa.net/detail/BIM-270259
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 269
رقم السجل
BIM-270259
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
![](/images/ebook-kashef.png)
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
![](/images/kashef-image.png)