the effect of substituents on indirect nuclear spin-spin coupling constants methan- and ethanimine, methanal- and ethanaloxime取代基的影响间接的核自旋自旋耦合常数沼气ethanimine,甲醛,ethanaloxime.pdfVIP

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the effect of substituents on indirect nuclear spin-spin coupling constants methan- and ethanimine, methanal- and ethanaloxime取代基的影响间接的核自旋自旋耦合常数沼气ethanimine,甲醛,ethanaloxime.pdf

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the effect of substituents on indirect nuclear spin-spin coupling constants methan- and ethanimine, methanal- and ethanaloxime取代基的影响间接的核自旋自旋耦合常数沼气ethanimine,甲醛,ethanaloxime

Int. J. Mol. Sci. 2003, 4, 231-248 International Journal of Molecular Sciences ISSN 1422-0067 © 2003 by MDPI /ijms/ The Effect of Substituents on Indirect Nuclear Spin-Spin Coupling Constants: Methan- and Ethanimine, Methanal- and Ethanaloxime 1 1 2 Patricio F. Provasi , Gustavo A. Aucar * and Stephan P. A. Sauer 1 Department of Physics, Northeastern University, Av. Libertad 5500, W 3404 AAS Corrientes, Argentina 2 Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark. E-mail: patricio@.ar, gaa@.ar, sauer@kiku.dk URL: http://fyskem.ki.ku.dk/sauer * Author to whom correspondence should be addressed. Received: 28 October 2002 / Accepted: 17 February 2003 / Published: 4 April 2003 Abstract: Ab initio calculations of the spin-spin coupling constants have been carried out for methan- and ethanimine, methanal- and ethanaloxime at the level of the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes (SOPPA(CCSD)) using the aug-cc-pVTZ-J basis sets. Previously we have shown that this method can reproduce quantitatively the coupling constants for methanimine; our new results for methanal- and ethanaloxime agree also very well with the measured couplings. A study of both purely geometrical and substituent effects on all coupling constants in the tit