Quantenchemische Berechnungen von Isotopeneffekten auf NMR-chemische Verschiebungen

Quantenchemische Berechnungen von Isotopeneffekten auf NMR-chemische Verschiebungen

In der vorliegenden Diplomarbeit wurden sekundäre Isotopeneffekte auf NMR-chemische Verschiebungen mit ab-initio quantenchemischen Methoden bestimmt. Um die zu erwartenden Fehler verschiedener Methoden abschätzen zu können, wurden die sekundären Isotopeneffekte von Fluor(2-2H1)ethan auf HF, MP2 und...

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Bibliographic Details
Main Author:	Böhm, Karl-Heinz
Other Authors:	Technische Universität Chemnitz, Fakultät für Naturwissenschaften
Format:	Dissertation
Language:	deu
Published:	Universitätsbibliothek Chemnitz 2014
Subjects:	Sekundäre Isotopeneffekte NMR-chemische Verschiebungen Nullpunktsschwingungseffekte Elektronenstrukturrechnungen ab-initio Berechnungen secondary isotope effects NMR chemical shieldings zero point vibrational effects electronic structure calculations ab-initio calculations ddc:541 Isotopomer Isotopeneffekt Quantenchemie Magnetische Kernresonanz
Online Access:	http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-139143 http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-139143 http://www.qucosa.de/fileadmin/data/qucosa/documents/13914/Diplomarbeit_Karl-Heinz_Boehm.pdf http://www.qucosa.de/fileadmin/data/qucosa/documents/13914/signatur.txt.asc

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