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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 118, 2020 - Issue 19-20: Special Issue of Molecular Physics in Honour of Jürgen Gauss
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Research Articles

RPA(D) and HRPA(D): calculation of carbon–carbon spin–spin coupling constants for saturated cycloalkanes

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Article: e1757773 | Received 10 Feb 2020, Accepted 08 Apr 2020, Published online: 19 May 2020
 

Abstract

This study investigates the performance of two approximations to the popular second-order polarization propagator approximation (SOPPA), the doubles-corrected methods RPA(D) and HRPA(D), in calculating carbon–carbon spin–spin coupling constants (SSCCs) in 39 saturated carbocycles, totalling 188 unique coupling constants. RPA(D) scales an order below SOPPA in computational complexity while HRPA(D) differs from SOPPA in the leading coefficient. These methods may therefore prove beneficial in predictions of coupling constants of large molecules. It was found that HRPA(D) performs similarly to SOPPA in terms of accuracy for all coupling constants as well as significantly improves on RPA(D). With a roughly 55% reduction in computation time from SOPPA to HRPA(D), the latter shows great promise for the calculation of nuclear indirect carbon–carbon SSCCs in saturated carbocycles.

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Acknowledgements

The authors thank the Department of Chemistry, University of Copenhagen for access to its high-performance computer cluster.

Disclosure statement

No potential conflict of interest was reported by the authors.

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