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Some calculations of NMR chemical shifts.

Abid, Husam Mohemmed Said. (1980) Some calculations of NMR chemical shifts. Doctoral thesis, University of Surrey (United Kingdom)..

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Abstract

Some calculations of the [13]C and [15]N shielding constant are carried out using CNDO/S and INDO/S procedures within the GIAO-MO framework described by Pople. These are compared with the experimental results, in the form of [13]C chemical shifts with respect to benzene and in the form of [15]N chemical shifts with respect to nitromethane, CH[3]NO[2]. In Chapter one, several current theories of magnetic shielding are briefly reviewed. Chapter two presents a survey of various semi-empirical molecular orbital treatments of magnetic shielding constant. The approximations introduced and the MO theory used are also described in Chapter two.Chapter three presents [13]C, [15]N and [19]F chemical shifts and their anisotropies were calculated. A reasonable correlation between the calculated and experimental chemical shifts, compared by means of least square fit, is obtained for most of the molecules considered.

Item Type: Thesis (Doctoral)
Divisions : Theses
Authors :
NameEmailORCID
Abid, Husam Mohemmed Said.
Date : 1980
Contributors :
ContributionNameEmailORCID
http://www.loc.gov/loc.terms/relators/THS
Additional Information : Thesis (M.Phil.)--University of Surrey (United Kingdom), 1980.
Depositing User : EPrints Services
Date Deposited : 22 Jun 2018 09:49
Last Modified : 06 Nov 2018 16:52
URI: http://epubs.surrey.ac.uk/id/eprint/847125

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