A Theoretical Investigation of the Ring Strain Energy, Destabilization Energy, and Heat of Formation of CL-20
المؤلف
المصدر
Advances in Physical Chemistry
العدد
المجلد 2012، العدد 2012 (31 ديسمبر/كانون الأول 2012)، ص ص. 1-7، 7ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2012-10-24
دولة النشر
مصر
عدد الصفحات
7
التخصصات الرئيسية
الملخص EN
The cage compound CL-20 (a.k.a., 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane, HNIW, or 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.03,11.05,9]dodecane) is a well-studied high-energy-density material (HEDM).
The high positive gas- (ΔfHg°) and solid- (ΔfHs°) phase heat of formation values for CL-20 conformers have often been attributed to the strain energy of this cage compound and, by implication, to the conventional ring strain energy (CRSE) inherent in isowurtzitane which may be viewed as a “parent compound” (although not the synthetic precursor) of CL-20.
ΔfHg° values and destabilization energies (DSEs), which include the contribution from CRSE, were determined by computation using a relatively new multilevel ab intio model chemistry.
Compared to cubane, isowurtzitane does not have an exceptionally high CRSE.
It is about the same as that of cyclopropane and cyclobutane.
These investigations demonstrate that instead of the CRSE inherent in the isowurtzitane parent compound, the relatively high ΔfHg° and DSE values of CL-20 conformers must be due, primarily, to torsional strain (Pitzer strain), transannular strain (Prelog strain), and van der Waals interactions that occur due to the presence of the six >N–NO2 substituents that replace the six methylene (–CH2–) groups in the isowurtzitane parent compound.
These conclusions are even more pronounced when 2,4,6,8,10,12-hexaazaisowurtzitane is viewed as the “parent compound.”
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Bumpus, John A.. 2012. A Theoretical Investigation of the Ring Strain Energy, Destabilization Energy, and Heat of Formation of CL-20. Advances in Physical Chemistry،Vol. 2012, no. 2012, pp.1-7.
https://search.emarefa.net/detail/BIM-451917
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Bumpus, John A.. A Theoretical Investigation of the Ring Strain Energy, Destabilization Energy, and Heat of Formation of CL-20. Advances in Physical Chemistry No. 2012 (2012), pp.1-7.
https://search.emarefa.net/detail/BIM-451917
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Bumpus, John A.. A Theoretical Investigation of the Ring Strain Energy, Destabilization Energy, and Heat of Formation of CL-20. Advances in Physical Chemistry. 2012. Vol. 2012, no. 2012, pp.1-7.
https://search.emarefa.net/detail/BIM-451917
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-451917
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
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