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 af dette arbejde

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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.

Originalsprog	Engelsk
Publikationsdato	2019
Status	Udgivet - 2019
Begivenhed	Grand Challenges for Theoretical Chemistry: A conference on the occasion of Prof. Dr. Scient. Kurt V. Mikkelsen's 60th birthday - Konventum, Helsingør, Danmark Varighed: 19 aug. 2019 → 21 aug. 2019 http://folk.ntnu.no/aastrand/GCTC_2019/

Konference

Konference	Grand Challenges for Theoretical Chemistry
Lokation	Konventum
Land/Område	Danmark
By	Helsingør
Periode	19/08/2019 → 21/08/2019
Internetadresse	http://folk.ntnu.no/aastrand/GCTC_2019/

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Citationsformater

@conference{4e489ed2c6964bad98973e4016928a36,

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/",

}

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 -