Nonrelativistic protocol for calculating the 1J(195Pt-15N) coupling constant in Pt(II)-complexes using all-electron Gaussian basis-set

J. Carvalho; D. Paschoal; C. Fonseca Guerra; H. F. Dos Santos

doi:10.1016/j.cplett.2020.137279

Nonrelativistic protocol for calculating the ¹J(¹⁹⁵Pt-¹⁵N) coupling constant in Pt(II)-complexes using all-electron Gaussian basis-set

J. Carvalho, D. Paschoal, C. Fonseca Guerra, H. F. Dos Santos^*

^*Corresponding author for this work

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

We present a computational protocol for predicting the ¹J(¹⁹⁵Pt-¹⁵N) coupling constant in Pt(II) complexes. The procedure included a working set of 82 coupling constants for 57Pt(II) complexes. Furthermore, it was applied for a testing set of 16 coupling constants in 14Pt(II) complexes. The protocol was based on nonrelativistic calculations at PBEPBE/NMR-DKH level where the all-electron NMR-DKH basis set was previously proposed for calculation of ¹⁹⁵Pt chemical shift (J. Comput. Chem. 37 (2016) 2360–2373). The MAD was 36 Hz corresponding to the MRD of 10.4%, considering all 98 coupling constants for 71Pt(II) complexes studied in the present work.

Original language	English
Article number	137279
Pages (from-to)	1-7
Number of pages	7
Journal	Chemical Physics Letters
Volume	745
Early online date	25 Feb 2020
DOIs	https://doi.org/10.1016/j.cplett.2020.137279
Publication status	Published - 16 Apr 2020

Keywords

J(Pt-N) coupling constants
DFT
NMR
NMR-DKH
Pt(II) complexes
Pt-195 nucleus

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Carvalho, J., Paschoal, D., Fonseca Guerra, C., & Dos Santos, H. F. (2020). Nonrelativistic protocol for calculating the ¹J(¹⁹⁵Pt-¹⁵N) coupling constant in Pt(II)-complexes using all-electron Gaussian basis-set. Chemical Physics Letters, 745, 1-7. [137279]. https://doi.org/10.1016/j.cplett.2020.137279

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title = "Nonrelativistic protocol for calculating the 1J(195Pt-15N) coupling constant in Pt(II)-complexes using all-electron Gaussian basis-set",

abstract = "We present a computational protocol for predicting the 1J(195Pt-15N) coupling constant in Pt(II) complexes. The procedure included a working set of 82 coupling constants for 57Pt(II) complexes. Furthermore, it was applied for a testing set of 16 coupling constants in 14Pt(II) complexes. The protocol was based on nonrelativistic calculations at PBEPBE/NMR-DKH level where the all-electron NMR-DKH basis set was previously proposed for calculation of 195Pt chemical shift (J. Comput. Chem. 37 (2016) 2360–2373). The MAD was 36 Hz corresponding to the MRD of 10.4{\%}, considering all 98 coupling constants for 71Pt(II) complexes studied in the present work.",

keywords = "J(Pt-N) coupling constants, DFT, NMR, NMR-DKH, Pt(II) complexes, Pt-195 nucleus",

author = "J. Carvalho and D. Paschoal and {Fonseca Guerra}, C. and {Dos Santos}, {H. F.}",

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T1 - Nonrelativistic protocol for calculating the 1J(195Pt-15N) coupling constant in Pt(II)-complexes using all-electron Gaussian basis-set

AU - Carvalho, J.

AU - Paschoal, D.

AU - Fonseca Guerra, C.

AU - Dos Santos, H. F.

PY - 2020/4/16

Y1 - 2020/4/16

N2 - We present a computational protocol for predicting the 1J(195Pt-15N) coupling constant in Pt(II) complexes. The procedure included a working set of 82 coupling constants for 57Pt(II) complexes. Furthermore, it was applied for a testing set of 16 coupling constants in 14Pt(II) complexes. The protocol was based on nonrelativistic calculations at PBEPBE/NMR-DKH level where the all-electron NMR-DKH basis set was previously proposed for calculation of 195Pt chemical shift (J. Comput. Chem. 37 (2016) 2360–2373). The MAD was 36 Hz corresponding to the MRD of 10.4%, considering all 98 coupling constants for 71Pt(II) complexes studied in the present work.

AB - We present a computational protocol for predicting the 1J(195Pt-15N) coupling constant in Pt(II) complexes. The procedure included a working set of 82 coupling constants for 57Pt(II) complexes. Furthermore, it was applied for a testing set of 16 coupling constants in 14Pt(II) complexes. The protocol was based on nonrelativistic calculations at PBEPBE/NMR-DKH level where the all-electron NMR-DKH basis set was previously proposed for calculation of 195Pt chemical shift (J. Comput. Chem. 37 (2016) 2360–2373). The MAD was 36 Hz corresponding to the MRD of 10.4%, considering all 98 coupling constants for 71Pt(II) complexes studied in the present work.

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KW - NMR-DKH

KW - Pt(II) complexes

KW - Pt-195 nucleus

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