التفاصيل البيبلوغرافية
| العنوان: |
On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds. |
| المؤلفون: |
Jessen, Louise Møller, Sauer, Stephan P. A. |
| المصدر: |
Journal of Chemical Physics; 2/14/2024, Vol. 160 Issue 6, p1-16, 16p |
| مصطلحات موضوعية: |
SPIN-spin coupling constants, SMALL molecules, AROMATIC compounds, NUCLEAR magnetic resonance, SPIN-spin interactions, REFERENCE values, CHEMICAL shift (Nuclear magnetic resonance) |
| مستخلص: |
In this study, the performance of the doubles-corrected higher random-phase approximation [HRPA(D)] has been investigated in calculations of nuclear magnetic resonance spin–spin coupling constants (SSCCs) for 58 molecules with the experimental values used as the reference values. HRPA(D) is an approximation to the second-order polarization propagator approximation (SOPPA) and is, therefore, computationally less expensive than SOPPA. HRPA(D) performs comparable and sometimes even better than SOPPA, and therefore, when calculating SSCCs, it should be considered as an alternative to SOPPA. Furthermore, it was investigated whether a coupled-cluster singles, doubles and perturbative triples [CCSD(T)] or Møller-Plesset second order (MP2) geometry optimization was optimal for a SOPPA and a HRPA(D) SSCC calculation for eight smaller molecules. CCSD(T) is the optimal geometry optimization for the SOPPA calculation, and MP2 was optimal for HRPA(D) SSCC calculations. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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