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

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Standard

RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes. / Møller, Christoffer H. S.; Schnack-Petersen, Anna Kristina; Sauer, Stephan P. A.

I: Mol. Phys., 19.05.2020.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Harvard

Møller, CHS, Schnack-Petersen, AK & Sauer, SPA 2020, 'RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes', Mol. Phys.. https://doi.org/10.1080/00268976.2020.1757773

APA

Møller, C. H. S., Schnack-Petersen, A. K., & Sauer, S. P. A. (2020). RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes. Mol. Phys.. https://doi.org/10.1080/00268976.2020.1757773

Vancouver

Møller CHS, Schnack-Petersen AK, Sauer SPA. RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes. Mol. Phys. 2020 maj 19. https://doi.org/10.1080/00268976.2020.1757773

Author

Møller, Christoffer H. S. ; Schnack-Petersen, Anna Kristina ; Sauer, Stephan P. A. / RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes. I: Mol. Phys. 2020.

Bibtex

@article{6b68921cae524a3684abcefef20d442f,
title = "RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes",
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, 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.",
keywords = "Faculty of Science, RPA(D), HRPA(D), SOPPA, NMR, Spin-spin coupling constant, carbocycles",
author = "M{\o}ller, {Christoffer H. S.} and Schnack-Petersen, {Anna Kristina} and Sauer, {Stephan P. A.}",
year = "2020",
month = "5",
day = "19",
doi = "10.1080/00268976.2020.1757773",
language = "English",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis",

}

RIS

TY - JOUR

T1 - RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes

AU - Møller, Christoffer H. S.

AU - Schnack-Petersen, Anna Kristina

AU - Sauer, Stephan P. A.

PY - 2020/5/19

Y1 - 2020/5/19

N2 - 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.

AB - 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.

KW - Faculty of Science

KW - RPA(D)

KW - HRPA(D)

KW - SOPPA

KW - NMR

KW - Spin-spin coupling constant

KW - carbocycles

U2 - 10.1080/00268976.2020.1757773

DO - 10.1080/00268976.2020.1757773

M3 - Journal article

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

ER -

ID: 239301572