کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5379387 1504862 2016 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Heat of formation for C60 by means of the G4(MP2) thermochemical protocol through reactions in which C60 is broken down into corannulene and sumanene
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Heat of formation for C60 by means of the G4(MP2) thermochemical protocol through reactions in which C60 is broken down into corannulene and sumanene
چکیده انگلیسی

• Calculates an accurate heat of formation for sumanene by means of W1h theory.
• Obtains a heat of formation for C60 via reactions involving corannulene and sumanene.
• The reaction energies are calculated by means of G4(MP2) theory.
• Suggests that the experimental heat of formation for C60 should be revised downwards.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 643, January 2016, Pages 34–38