Møller, Christoffer Hammar S

Sauer, Stephan P. A.

Schnack-Petersen, Anna Kristina

English

Copenhagen University Research Information System

u n i ve r s i t y  o f  co pe n h ag e n  Københavns UniversitetRPA(D) and HRPA(D): 13C-13C Spin-Spin Coupling Constants for SaturatedCycloalkanesMøller, Christoffer Hammar S; Schnack-Petersen, Anna Kristina; Sauer, Stephan P. A.Publication date:2019Document versionOther versionCitation for published version (APA):Møller, C. H. S., Schnack-Petersen, A. K., & Sauer, S. P. A. (2019). RPA(D) and HRPA(D): 13C-13C Spin-SpinCoupling Constants for Saturated Cycloalkanes. Poster session presented at Grand Challenges for TheoreticalChemistry, Helsingør, Denmark.Download date: 03. Feb. 2020RPA(D) and HRPA(D):13C-13C Spin-Spin Coupling Constants for Saturated CycloalkanesChristoffer H. S. Møller, Anna Kristina Schnack-Petersen, Stephan P. A. Sauer†Department of Chemistry, University of CopenhagenUniversitetsparken 5, DK-2100, København Ø.†sauer@kiku.dkAbstractThis study investigates the performance of the SOPPA-based, doubles-corrected methods RPA(D) and HRPA(D)in calculating carbon-carbon spin-spin coupling constants in 39 saturated carbocycles, totaling 188 uniquecoupling constants. RPA(D) scales an order below SOPPA in computational complexity while HRPA(D) differsfrom SOPPA in the leading coefficient. These methods may therefore prove beneficial in predictions of couplingconstants of large molecules. It was found that HRPA(D) significantly improves on RPA(D) for all couplingconstants as well as performing similarly to SOPPA in terms of accuracy. With a roughly 50% reduction incomputation time from SOPPA to HRPA(D), the latter shows great promise for the calculation of nuclearindirect carbon-carbon spin-spin coupling constants in saturated carbocycles.1

RPA(D) and HRPA(D): <sup>13</sup>C-<sup>13</sup>C Spin-Spin Coupling Constants for Saturated Cycloalkanes

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