A theoretical investigation of the vacuum UV photolysis of carbon suboxide with trifluoromethane
Başlık çevirisi mevcut değil.
- Tez No: 364290
- Danışmanlar: PROF. DR. YÜKSEL İNEL
- Tez Türü: Doktora
- Konular: Kimya, Chemistry
- Anahtar Kelimeler: Belirtilmemiş.
- Yıl: 1987
- Dil: İngilizce
- Üniversite: Boğaziçi Üniversitesi
- Enstitü: Fen Bilimleri Enstitüsü
- Ana Bilim Dalı: Kimya Ana Bilim Dalı
- Bilim Dalı: Belirtilmemiş.
- Sayfa Sayısı: 188
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Özet (Çeviri)
In this dissertation, the vacuum-UV photolysis of C302 in the presence of CHF3 at 1470 AO has theoretically been investigated with the intent to predict the main photolysis products. As already known, the primary photochemical products of the shortwavelength photolysis of C302 are free carbon atoms. Of the three atomic states of carbon produced, C(lO) atoms react with CHF3 present through insertion into the C-H bond to produce vibrationally excited C2HF! molecule. This excited molecule, with a calculated energy content of about 158 kcal, either collides with other molecules present and stabilizes or decomposes through a-a or a-B HF elimination to give difluorovinylidene, :C2F2, or difluorocetylene, C2F2 as the major products. In an attempt to distinguish between the two decomposition reactions of the excited C2HF! molecule, the specific rate constants have been evaluated by means of the RRKM Theory of unimolecular reactions. Two models have been developed for the a-a transition state complex, whereas the geometric parameters for the a-B complex have been calculated through the use of the modified Semi-Ion Pa.ir Theory of four-centered reactions. The calculations have been carried out for four critical energy values; 81, 90, 94 and 100 kcal. As a result, it has been found out that both of the decomposition reactions occur during the photolysis of C302/CHF3 system. However, a-a elimination reaction is the predominant one. It may be concluded that out of 100 C2HF~ molecules decomposing, 68 molecules decompose through a-a elimination of HF and yield difluorovinylidene, while 32 molecules decompose by a-S elimination and produce difluoroacetylene. The stabilization/dissociation ratio has also been calculated as a function of pressure with the assumption that the non-equilibrium energy distribution of C2HFj molecules may be presented by the Gaussian Distribution function. The effects of pressure, critical energy values and of the transition state models have been examined. Finally, the relative concentrations of the main photolysis products have been calculated over the pressure range of interest. As a conclusion, a reaction mechanism, consistent with the results obtained, has been proposed ..
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