Interpretation of indirect nuclear spin-spin coupling constants using localized molecular orbitals – Bc. Anežka Křístková
Bc. Anežka Křístková
Master's thesis
Interpretation of indirect nuclear spin-spin coupling constants using localized molecular orbitals
Interpretation of indirect nuclear spin-spin coupling constants using localized molecular orbitals
Abstract:
Cílem této práce bylo navrhnout a do programu deMon implementovat lokalizační metodu, určenou k analýze NMR parametrů, v jejichž výpočtech figurují dvě rozdílné elektronové hustoty. Nová lokalizační procedura byla posléze využita k analýze Fermi-kontaktního termu spin-spinových interakčních konstant a reálné funkce CDD (coupling deformation density). Byly provedeny testovací výpočty na malých molekulách …moreAbstract:
The goal of this wqork was to develop and intio the deMon code implement a new localization method, called perturbation stable localization Metod. This new approach was then used for the analysis od CDD (coupling deformation density) and for decomposition of Fermi contact part of indirect nuclear spin-spin coupling. The new localization procedure has been validated on small molecules (alkane series …more
Language used: English
Date on which the thesis was submitted / produced: 14. 5. 2009
Identifier:
https://is.muni.cz/th/jqza1/
Thesis defence
- Date of defence: 5. 6. 2009
- Supervisor: prof. RNDr. Vladimír Sklenář, DrSc.
Citation record
ISO 690-compliant citation record:
KŘÍSTKOVÁ, Anežka. \textit{Interpretation of indirect nuclear spin-spin coupling constants using localized molecular orbitals}. Online. Master's thesis. Brno: Masaryk University, Faculty of Science. 2009. Available from: https://theses.cz/id/l6yg2d/.
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Institution archiving the thesis and making it accessible: Masarykova univerzita, Přírodovědecká fakultaMasaryk University
Faculty of ScienceMaster programme / field:
Chemistry / Physical Chemistry
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