تفاصيل الوثيقة

نوع الوثيقة : مقال في مجلة دورية 
عنوان الوثيقة :
Understanding the decomposition reaction mechanism of chrysanthemic acid: A computational study
Understanding the decomposition reaction mechanism of chrysanthemic acid: A computational study
 
الموضوع : كيمياء 
لغة الوثيقة : الانجليزية 
المستخلص : Background: Chrysanthemic acid (CHA) is a major product from the photodecomposition of pyrethrin which is an important class of pesticide compounds.In the following paper, Hybrid density functional theory (DFT) calculations of the potential energy surface (PES) for three possible channels decomposition of chrysanthemic acid (cis-trans isomerization, rearrangement and fragmentation) have been carried at the B3LYP/6-311+G** level of theory. DFT was employed to optimize the geometry parameters of the reactants, transition states, intermediates and products based on detailed potential energy surfaces (PES).Results: Our results suggest that all three pathways of CHA are endothermic. DFT calculations revealed that the activation barriers for cis-trans isomerization are low, leading to a thermodynamically favorable process than other two pathways. We also investigated the solvent effect on the PES using the polarizable continuum model (PCM). In addition, time-dependent density functional theory (TDDFT) calculations showed that these reactions occur in the ground state rather than in an excited state.Conclusion: The rearrangement process seems to be more favorable than the decomposition of CHA to carbene formation. The solvent effect calculations indicated no changes in the shape of the PES with three continua (water, ethanol and cyclohexane), although the solvents tend to stabilize all of the species. 
ردمد : 1752-153X 
اسم الدورية : Chemistry Central Journal 
المجلد : 5 
العدد : 1 
سنة النشر : 1432 هـ
2011 م 
نوع المقالة : مقالة علمية 
تاريخ الاضافة على الموقع : Saturday, April 14, 2012 

الباحثون

اسم الباحث (عربي)اسم الباحث (انجليزي)نوع الباحثالمرتبة العلميةالبريد الالكتروني
شعبان علي كامل الربعيElroby, Shabaan Ali Kamelباحثدكتوراهskamel@kau.edu.sa
سعدالله قاري عزيزAziz, Saadullah Gباحثدكتوراهsaziz@kau.edu.sa

الملفات

اسم الملفالنوعالوصف
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