RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes

Research output: Contribution to journalJournal articleResearchpeer-review

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, totaling 188 unique coupling constants. RPA(D) scales an order below SOPPA in computational complexity while HRPA(D) differs from SOPPA in the leading coeffcient. These methods may therefore prove benecial 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 signicantly 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.
Original languageEnglish
Article numbere1757773
JournalMol. Phys.
Issue number19-20
Number of pages16
Publication statusPublished - 22 Oct 2020

    Research areas

  • Faculty of Science - RPA(D), HRPA(D), SOPPA, NMR, Spin-spin coupling constant, carbocycles

ID: 239301572