Unraveling the Ozonolysis Mechanism of Terpinolene: Insights from DFT Studies.

المقال يركز على آلية الأوزونوليز لتركينولين، وهو تيربين موجود بشكل طبيعي، كما تم التحقيق فيه من خلال حسابات نظرية الكثافة الوظيفية (DFT). تحدد الدراسة تشكيل وسائط أولية خلال عملية الأوزونوليز، موضحة مسارين ميكانيكيين متميزين يؤديان إلى إنشاء مركبات كيتونية. تشمل النتائج الرئيسية طاقة التنشيط لتشكيل الوسيط الأولي للأوزون وأفكار حول مسارات التفاعل التي تتضمن وسائط كريجي ومركبات كربونيلية. تعزز هذه الأبحاث الفهم الكيميائي الجوي وتحويل الملوثات إلى مواد غير سامة. [Extracted from the article]

A computational investigation of the ozonolysis of terpinolene has been fulfilled by using density functional (DFT) method. To specify primary intermediates' formation from the ozonolysis of terpinolene, quantum chemical calculations were done. Using B3LYP method with 6-311++G(d,p) basis set, the structures were optimized for all suggested reaction mechanisms. The primary reaction steps of terpinolene ozonolysis were studied focusing on the primary ozonide formation and its fragmentation into Criegee intermediates and carbonyl compounds. Two distinct mechanistic pathways were delved into for the ozonolysis of terpinolene that results in ketone compounds. The activation energy formation of the primary ozonide intermediate in pathways 1 and 2 are 37.88 & 46.29 kcal mol-1, respectively. The results would increase the conception of the reaction mechanism of alkene ozonolysis and supply a vision into the realization the mechanism of transformation of this pollutant into non-toxic structures. [ABSTRACT FROM AUTHOR]

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