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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year


IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2016: 0.463
Source Normalized Impact per Paper (SNIP) 2016: 0.470

Online
ISSN
2196-7156
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Volume 217, Issue 12 (Dec 2003)

Issues

Computed EOM-CCSD 19F-19F Spin-Spin Coupling Constants in Small Organic Molecules

Janet E. Del Bene / Ibon Alkorta / José Elguero
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.217.12.1565.20476

Abstract

Two-, three-, and four-bond 19F-19F spin-spin coupling constants (nJFF) for a set of small fluoro-substituted organic molecules have been computed using ab initio equation-of-motion coupled cluster singles and doubles (EOM-CCSD) theory. The computed values reproduce the experimental signs and magnitudes of nJFF. The straight line that relates the experimental and computed coupling constants has a slope of approximately 1 and passes through the point (0,0 Hz) within the uncertainties of the fit. Hence, EOM-CCSD values of nJFF should be excellent predictors of experimental values when these are not available. All of the components of nJFF except for the diamagnetic spin-orbit term may be large and must be evaluated if agreement between theory and experiment is to be obtained.

About the article

Published Online: 2009-09-25

Published in Print: 2003-12-01


Citation Information: Zeitschrift für Physikalische Chemie, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.217.12.1565.20476.

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© 2003 Oldenbourg Wissenschaftsverlag GmbH. Copyright Clearance Center

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