Computational study of weakly interacting complexes

To find the set of minima in hydrogen bonded and weakly interacting complexes is often a difficult task. Thus, the \(\textit {Multiple Minima Hypersurface (MMH)}\) approach is introduced here as a tool for localizing minima. Complexes of formic acid with acetylene, dimethyl ether, formamide and furan are studied using MMH in combination with high level \(\textit {ab initio}\) calculations. The various intermolecular interactions in formic acid complexes are discussed. An outlook to the dimers of acetylene with furan, tetrahydrofuran and 1,4-dioxane complements this study. The theoretical results are compared to data from matrix isolation spectroscopy or crystal structure analysis. The influences of the theoretical methods and of the BSSE errors on the calculated geometries and binding energies of the complexes are also studied. The MMH approach combined with \(\textit {ab initio}\) quantum-chemical calculations is established as a very reliable procedure for localizing weakly and moderate hydrogen bonded minima.

Metadaten
Author:	Elsa Sánchez García ORCiD GND
URN:	urn:nbn:de:hbz:294-17164
Referee:	Martina Havenith ORCiD GND, Luis A. Montero Cabrera GND
Document Type:	Doctoral Thesis
Language:	English
Date of Publication (online):	2006/09/08
Date of first Publication:	2006/09/08
Publishing Institution:	Ruhr-Universität Bochum, Universitätsbibliothek
Granting Institution:	Ruhr-Universität Bochum, Fakultät für Chemie und Biochemie
Date of final exam:	2006/07/19
Creating Corporation:	Fakultät für Chemie und Biochemie
GND-Keyword:	Wasserstoff; Schwache Wechselwirkung; Ameisensäure; Berechnung
Institutes/Facilities:	Lehrstuhl für Organische Chemie II
Dewey Decimal Classification:	Naturwissenschaften und Mathematik / Chemie, Kristallographie, Mineralogie
faculties:	Fakultät für Chemie und Biochemie
Licence (German):	Keine Creative Commons Lizenz - es gelten der Veröffentlichungsvertrag und das deutsche Urheberrecht

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