Predicting experimental complexation-induced changes in 1H NMR chemical shift for complexes between metalloporphyrins and ligands using the Ab initio/GIAO-HF methodology

Bibliographische Detailangaben

Veröffentlicht in:	Chemical physics letters 2002-07, Vol.360 (1-2), p.72-78
Hauptverfasser:	GOMILA, Rosa M, QUINONERO, David, GARAU, Carolina, FRONTERA, Antonio, BALLESTER, Pau, COSTA, Antonio, DEYA, Pere M
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Molecular properties and interactions with photons Nuclear resonance and relaxation Physics
Online-Zugang:	Volltext
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