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High level ab initio computational s...

University of Southern California., Chemistry.

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High level ab initio computational studies on carbocations and related intermediates.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	High level ab initio computational studies on carbocations and related intermediates./
作者:	Chen, Jonathan L.
面頁冊數:	96 p.
附註:	Adviser: G. K. Surya Prakash.
Contained By:	Masters Abstracts International47-02.
標題:	Chemistry, General. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1457347
ISBN:	9780549786603

High level ab initio computational studies on carbocations and related intermediates.
Chen, Jonathan L.

High level ab initio computational studies on carbocations and related intermediates. - 96 p.

Adviser: G. K. Surya Prakash.

Thesis (M.S.)--University of Southern California, 2008.

Structural elucidation of several carbocations and silyl cations was carried out with high-level ab initio computational methods. Previous limitations on existing computing power precluded the application of these methods to larger scale systems consisting of several carbon and/or silicon atoms. Computations were used to determine the most probable conformations of the tert-butyl and isopropyl cations and better understand the nature of the trimethylsilyl and dimethylsilyl cations, both of which have been a challenge to isolate in the condensed phase.

ISBN: 9780549786603Subjects--Topical Terms:

1021807
Chemistry, General.

High level ab initio computational studies on carbocations and related intermediates.
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245 1 0 $a High level ab initio computational studies on carbocations and related intermediates.
300 $a 96 p.
500 $a Adviser: G. K. Surya Prakash.
500 $a Source: Masters Abstracts International, Volume: 47-02, page: 1005.
502 $a Thesis (M.S.)--University of Southern California, 2008.
520 $a Structural elucidation of several carbocations and silyl cations was carried out with high-level ab initio computational methods. Previous limitations on existing computing power precluded the application of these methods to larger scale systems consisting of several carbon and/or silicon atoms. Computations were used to determine the most probable conformations of the tert-butyl and isopropyl cations and better understand the nature of the trimethylsilyl and dimethylsilyl cations, both of which have been a challenge to isolate in the condensed phase.
520 $a The Cs structure of the tert-butyl cation was revealed to be its global minimum conformation. The enantiomeric C2 structure of the isopropyl cation was confirmed to be its global minimum conformation. The C3h structure was shown to be the minimum energy conformation of the trimethylsilyl cation and the C2v structure to be that of the dimethylsilyl cation.
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