Determining symmetry changes during a chemical reaction: The case of diazene isomerization

Inbal Tuvi-Arad, David Avnir

نتاج البحث: نشر في مجلةمقالةمراجعة النظراء


Analysis of reaction paths in terms of the Continuous Symmetry Measure (CSM) provides an alternative way to analyze the geometrical changes that take place during a reaction. Unique symmetry-profiles, describing the symmetry changes along the internal reaction coordinate were calculated for the cis-trans isomerization reaction of N2H2 and for its halogeno derivatives. A "symmetry transition point" is identified at the extremum point along the symmetry-profiles. At this point, the deviation of the molecule from the rotational symmetry of the reactant is the same as its deviation from the rotational symmetry of the product. In a second application we show that the CSM can be used as an alternative reaction coordinate. Calculations at the MP2 and DFT levels result in similar symmetry profiles.

اللغة الأصليةالإنجليزيّة
الصفحات (من إلى)1274-1286
عدد الصفحات13
دوريةJournal of Mathematical Chemistry
مستوى الصوت47
رقم الإصدار4
المعرِّفات الرقمية للأشياء
حالة النشرنُشِر - 2010

ملاحظة ببليوغرافية

Funding Information:
Acknowledgments Supported by The Open University of Israel’s Research Fund, grant no. 100865. We thank Sagiv Barhoom (The Open University) and Amir Zayit (The Hebrew University) for their help in programming.


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