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

Christoffer Hammar S Møller; Anna Kristina Schnack-Petersen; Stephan P. A. Sauer

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

Christoffer Hammar S Møller^*, Anna Kristina Schnack-Petersen, Stephan P. A. Sauer

^*Corresponding author for this work

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Abstract

This 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 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) significantly improves on RPA(D) for all coupling constants as well as performing similarly to SOPPA in terms of accuracy. With a roughly 50% reduction in computation time from SOPPA to HRPA(D), the latter shows great promise for the calculation of nuclear indirect carbon-carbon spin-spin coupling constants in saturated carbocycles.

Original language	English
Publication date	2019
Publication status	Published - 2019
Event	Grand Challenges for Theoretical Chemistry: A conference on the occasion of Prof. Dr. Scient. Kurt V. Mikkelsen's 60th birthday - Konventum, Helsingør, Denmark Duration: 19 Aug 2019 → 21 Aug 2019 http://folk.ntnu.no/aastrand/GCTC_2019/

Conference

Conference	Grand Challenges for Theoretical Chemistry
Location	Konventum
Country/Territory	Denmark
City	Helsingør
Period	19/08/2019 → 21/08/2019
Internet address	http://folk.ntnu.no/aastrand/GCTC_2019/

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Cite this

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title = "RPA(D) and HRPA(D): 13C-13C Spin-Spin Coupling Constants for Saturated Cycloalkanes",

abstract = "This 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 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) significantly improves on RPA(D) for all coupling constants as well as performing similarly to SOPPA in terms of accuracy. With a roughly 50% reduction in computation time from SOPPA to HRPA(D), the latter shows great promise for the calculation of nuclear indirect carbon-carbon spin-spin coupling constants in saturated carbocycles.",

author = "M{\o}ller, {Christoffer Hammar S} and Schnack-Petersen, {Anna Kristina} and Sauer, {Stephan P. A.}",

year = "2019",

language = "English",

note = "Grand Challenges for Theoretical Chemistry : A conference on the occasion of Prof. Dr. Scient. Kurt V. Mikkelsen's 60th birthday, GCTC ; Conference date: 19-08-2019 Through 21-08-2019",

url = "http://folk.ntnu.no/aastrand/GCTC_2019/",

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TY - CONF

T1 - RPA(D) and HRPA(D): 13C-13C Spin-Spin Coupling Constants for Saturated Cycloalkanes

AU - Møller, Christoffer Hammar S

AU - Schnack-Petersen, Anna Kristina

AU - Sauer, Stephan P. A.

PY - 2019

Y1 - 2019

N2 - This 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 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) significantly improves on RPA(D) for all coupling constants as well as performing similarly to SOPPA in terms of accuracy. With a roughly 50% reduction in computation time from SOPPA to HRPA(D), the latter shows great promise for the calculation of nuclear indirect carbon-carbon spin-spin coupling constants in saturated carbocycles.

AB - This 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 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) significantly improves on RPA(D) for all coupling constants as well as performing similarly to SOPPA in terms of accuracy. With a roughly 50% reduction in computation time from SOPPA to HRPA(D), the latter shows great promise for the calculation of nuclear indirect carbon-carbon spin-spin coupling constants in saturated carbocycles.

M3 - Poster

T2 - Grand Challenges for Theoretical Chemistry

Y2 - 19 August 2019 through 21 August 2019

ER -