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The calculation of complete reaction pathways for organic reactions
Başlık:
The calculation of complete reaction pathways for organic reactions
Yazar:
Chiu, Shirley Suet-lin, author.
ISBN:
9780438084506
Yazar Ek Girişi:
Fiziksel Tanımlama:
1 electronic resource (199 pages)
Genel Not:
Source: Dissertation Abstracts International, Volume: 76-08C.
Özet:
An algorithm has been developed for following the reaction pathways of chemical reactions between a pair of specified reactant and product configurations. This procedure does not require any knowledge of intermediate or transition state geometries. It has been implemented into the quantum mechanical calculation packages, GAUSSIAN 92 and MOPAC Version 6. A variety of reactions ranging from simple molecular rearrangement to complicated multi-step reactions have been tested by means of ab initio and semi-empirical techniques. The resulting paths are found to have excellent agreement with those calculated from conventional methods. The algorithm developed has also demonstrated an advantage over the conventional methods particularly for chemical reactions with no activation barrier. Furthermore, the study has been extended in scope from the gas phase to a solvent environment using a continuum solvent model. For ionic systems, significant differences in the energy profile are observed between the condensed phase and the gas phase. The vibrational frequencies for non-equilibrium structures are determined from the projected force constant matrix. An algorithm for forming the projected force constant matrix has been coded and implemented also in GAUSSIAN 92 and MOPAC Version 6. The changes of vibrational frequencies along the reaction profile have then been followed. Other properties, such as atomic charges, along the reaction path have also been followed which may be used in the elucidation of the mechanisms of reactions.
Notlar:
School code: 1543
Konu Başlığı:
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Yer Numarası | Demirbaş Numarası | Shelf Location | Lokasyon / Statüsü / İade Tarihi |
---|---|---|---|
XX(686905.1) | 686905-1001 | Proquest E-Tez Koleksiyonu | Arıyor... |
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