DFT-calculations of 31P NMR chemical shift of σ-donor phosphorus atoms in platinum complexes

封面

如何引用文章

全文:

开放存取 开放存取
受限制的访问 ##reader.subscriptionAccessGranted##
受限制的访问 订阅存取

详细

The scopes and limitations of the calculation approaches for estimating the 31P NMR shifts for σ-donor phosphorus atoms in platinum complexes are analyzed. It is shown that satisfactory accuracy can be obtained only within the fully relativistic formalism (mDKS) framework. Geometry optimization at the PBE0/{6-31+G(d); Pd(SDD)} level is optimal in terms of “price–quality”. The efficiency of the proposed approach is demonstrated for analyzing cis/trans-isomerism in platinum complexes.

全文:

受限制的访问

作者简介

S. Kondrashova

Arbuzov Institute of Organic and Physical Chemistry, Kazan Scientific Center, Russian Academy of Sciences

编辑信件的主要联系方式.
Email: lsk@iopc.ru
俄罗斯联邦, Kazan

Sh. Latypov

Arbuzov Institute of Organic and Physical Chemistry, Kazan Scientific Center, Russian Academy of Sciences

Email: lsk@iopc.ru
俄罗斯联邦, Kazan

参考

  1. Konnick M.M., Bischof S.M., Yousufuddin M. et al. // J. Am. Chem. Soc. 2014. V. 136. P.10085. https://doi.org/10.1021/ja504368r
  2. De Castro F., De Luca E., Benedetti M. et al. // Coord. Chem. Rev. 2022. V. 451. P. 214276. https://doi.org/10.1016/j.ccr.2021.214276
  3. Phosphorus(III) ligands in homogeneous catalysis: design and synthesis / Kamer P.C.J., van Leeuwen P.W.N.M., eds. John Wiley & Sons, 2012.
  4. Mathey F. // Angew. Chem. Int. Ed. 2003. V. 42. P. 1578. https://doi.org/10.1002/anie.200200557
  5. Gillespie J.A., Zuidema E., van Leeuwen P.W. et al. // Phosphorus(III) ligands in homogeneous catalysis: Design and synthesis. John Wiley & Sons, 2012.
  6. Latypov S.K., Ganushevich Y., Kondrashova S. et al. // Organometallics. 2018. V. 37. P. 2348. https://doi.org/10.1021/acs.organomet.8b00319
  7. Halbert S., Copéret C., Raynaud C. et al. // J. Am. Chem. Soc. 2016. V. 138. P. 2261. https://doi.org/10.1021/jacs.5b12597
  8. Greif A.H., Hrobárik P., Kaupp M. // Chem. Eur. J. 2017. V. 23. P. 9790. https://doi.org/10.1002/chem.201700844
  9. Vícha J., Straka M., Munzarová M.L. et al. // J. Chem. Theory Comput. 2014. V. 10. P. 1489. https://doi.org/10.1021/ct400726y
  10. Bühl M., Kaupp M., Malkina O.L. et al. // J. Comput. Chem. 1999. V. 20. P. 91. https://doi.org/10.1002/(SICI)1096-987X(19990115) 20:1<91::AID-JCC10>3.0.CO;2-C
  11. Jensen F. Introduction to computational chemistry. John wiley& sons, 2017.
  12. Autschbach J. // Struct. Bond. 2004. V. 112. P. 1. https://doi.org/ 10.1007/b97936
  13. Calculation of NMR and EPR Parameters / Kaupp M., Buhl M., Malkin V. G. (ed.). Weinheim: Wiley, 2004.
  14. Semenov V.A., Krivdin L.B. // Magn. Reson. Chem. 2019. V. 58. P. 56. https://doi.org/10.1002/mrc.4922
  15. Chimichi S., Boccalini M., Matteucci A. et al. // Magn. Reson. Chem. 2010. V. 48. P. 607. https://doi.org/10.1002/mrc.2633
  16. Balandina A., Kalinin A., Mamedov V. et al. // Magn. Reson. Chem. 2005. V. 43. P. 816. https://doi.org/10.1002/mrc.1612
  17. Latypov S.K., Polyancev F.M., Yakhvarov D.G. et al. // Phys. Chem. Chem. Phys. 2015. V. 17. P. 6976. https://doi.org/10.1039/C5CP00240K
  18. Toukach F.V., Ananikov V.P. // Chem. Soc. Rev. 2013. V. 42. P. 8376. https://doi.org/10.1039/C3CS60073D
  19. Gordon C.P., Raynaud C., Andersen R.A. et al. // Acc. Chem. Res. 2019. V. 52. P. 2278. https://doi.org/10.1021/acs.accounts.9b00225
  20. Halbert S., Copéret C., Raynaud C. et al. // J. Am. Chem. Soc. 2016. V. 138. P. 2261. https://doi.org/10.1021/jacs.5b12597
  21. Pawlak T., Munzarová M.L., Pazderski L. et al. // J. Chem. Theory Comput. 2011. V. 7. P. 3909. https://doi.org/10.1021/ct200366n
  22. Vícha J., Novotný J., Straka M. et al. // Phys. Chem. Chem. Phys. 2015. V. 17. P. 24944. https://doi.org/10.1039/c5cp04214c
  23. Bagno A., Saielli G. // Phys. Chem. Chem. Phys. 2011. V. 13. P. 4285. https://doi.org/10.1039/C0CP01743D
  24. Krykunov M., Ziegler T., van Lenthe E. // J. Phys. Chem. A. 2009. V. 113. P. 11495. https://doi.org/10.1021/jp901991s
  25. Vaara J., Malkina O.L., Stoll H. et al. // J. Chem. Phys. 2001. V. 114. P. 61. https://doi.org/10.1063/1.1330208
  26. Buhl M., Kaupp M., Malkina O.L. et al. // J. Comput. Chem. 1999. V. 20. P. 91. https://doi.org/10.1002/(SICI)1096-987X(19990115) 20:1<91::AID-JCC10>3.0.CO;2-C
  27. Kaupp M., Malkina O.L., Malkin V.G. // J. Chem. Phys. 1997. V. 106. P. 9201. https://doi.org/10.1063/1.474053
  28. Autschbach J., Ziegler T. // Coord. Chem. Rev. 2003. V. 238. P. 83. https://doi.org/10.1016/S0010-8545(02)00287-4
  29. Krivdin L.B. // Russ. Chem. Rev. 2021. V. 90. P. 1166. https://doi.org/10.1070/RCR4976
  30. Semenov V.A., Samultsev D.O., Rusakova I.L. et al. // J. Phys. Chem. A. 2019. V. 123. P. 4908. https://doi.org/10.1021/acs.jpca.9b02867
  31. Kondrashova S.A., Polyancev F.M., Ganushevich Y.S. et al. // Organometallics. 2021. V. 40. P. 1614. https://doi.org/10.1021/acs.organomet.1c00074
  32. Latypov S.K., Kondrashova S.A., Polyancev F.M. et al. // Organometallics. 2020. V. 39. P. 1413. https://doi.org/10.1021/acs.organomet.0c00127
  33. Payard P.-A., Perego L.A., Grimaud L. et al. // Organometallics. 2020. V. 39. P. 3121. https://doi.org/10.1021/acs.organomet.0c00309
  34. Kondrashova S.A., Latypov S.K. // Organometallics. 2023. V. 42. P. 1951. https://doi.org/10.1021/acs.organomet.3c00186
  35. Kondrashova S.A., Polyancev F.M., Latypov S.K. // Molecules. 2022. V. 27. P. 2668. https://doi.org/10.3390/molecules27092668
  36. Komorovský S., Repiský M., Malkina O.L. et al. // J. Chem. Phys. 2008. V. 128. P. 104101. https://doi.org/10.1063/1.2837472
  37. Castro Aguilera A.C., Fliegl H., Cascella M. et al. // Dalton Trans. 2019. V. 48. P. 8076. https://doi.org/10.1039/C9DT00570F
  38. Sojka M., Nečas M., Toušek J. // J. Mol. Model. 2019. V. 25. P. 1. https://doi.org/ 10.1007/s00894-019-4222-1
  39. Kohn W., Sham L.J. // Phys. Rev. 1965. V. 140. P. A1133. https://doi.org/10.1103/PhysRev.140.A1133
  40. Frisch M.J., Trucks G.W., Schlegel H.B. et al. Gaussian 16. Revision A.03. Wallingford (CT, USA): Gaussian, Inc., 2016.
  41. Adamo C., Barone V. // J. Chem. Phys. 1999. V. 110. P. 6158. https://doi.org/ 10.1063/1.478522
  42. Hehre W.J., Ditchfield R., Pople J.A. // J. Chem. Phys. 1972. V. 56. P. 2257. https://doi.org/10.1063/1.1677527
  43. Pritchard B.P., Altarawy D., Didier B. et al. // J. Chem. Inf. Model. 2019. V. 59. P. 4814. https://doi.org/10.1021/acs.jcim.9b00725
  44. Feller D. // J. Comput. Chem. 1996. V. 17. P. 1571. https://doi.org/ 10.1002/(SICI)1096-987X(199610)17: 13<1571::AID-JCC9>3.0.CO;2-P
  45. Schuchardt K.L., Didier B.T., Elsethagen T. et al. // J. Chem. Inf. Model. 2007. V. 47. P. 1045. https://doi.org/10.1021/ci600510j
  46. Hansen A.E., Bouman T.D. // J. Chem. Phys. 1985. V. 82. P. 5035. https://doi.org/ 10.1063/1.448625
  47. Malkin V.G., Malkina O.L., Reviakine R. et al. MAG-ReSpect. Version 5.1.0, 2019.
  48. Dyall K.G. // Theor. Chem. Acc. 2004. V. 112. P. 403. https://doi.org/10.1007/s00214-004-0607-y
  49. Krivdin L.B. // Magn. Reson. Chem. 2022. V. 60. P. 733. https://doi.org/10.1002/mrc.5260
  50. Carvalho J., Paschoal D., Fonseca Guerra C. et al. // Chem. Phys. Lett. 2020. V. 745. P. 137279. https://doi.org/10.1016/j.cplett.2020.137279
  51. Silva J.H.C., Dos Santos H.F., Paschoal D.F.S. // Magnetochemistry. 2021. V. 7. P. 148. https://doi.org/10.3390/magnetochemistry7110148
  52. Paschoal D., Guerra C.F., de Oliveira M.A.L. et al. // J. Comput. Chem. 2016. V. 37. P. 2360. https://doi.org/10.1002/jcc.24461
  53. Tsipis A.C., Karapetsas I.N. // Dalton Trans. 2014. V. 43. P. 5409. https://doi.org/10.1039/C3DT53594K
  54. Wicht D.K., Paisner S.N., Lew B.M. et al. // Organometallics. 1998. V. 17. P. 652. https://doi.org/10.1021/om9708891
  55. Mukhopadhyay S., Lasri J., Guedes da Silva M.F.C. et al. // Polyhedron. 2008. V. 27. P. 2883. https://doi.org/10.1016/j.poly.2008.06.031
  56. Jia Y.-X., Yang X.-Y., Tay W.S. et al. // Dalton Trans. 2016. V. 45. P. 2095. https://doi.org/10.1039/C5DT02049B
  57. Crumpton-Bregel D.M., Goldberg K.I. // J. Am. Chem. Soc. 2003. V. 125. P. 9442. https://doi.org/10.1021/ja029140u
  58. Colebatch A.L., Cade I.A., Hill A.F. et al. // Organometallics. 2013. V. 32. P. 4766. https://doi.org/10.1021/om400406s
  59. Muenzner J.K., Rehm T., Biersack B. et al. // J. Med. Chem. 2015. V. 58. P. 6283. https://doi.org/10.1021/acs.jmedchem.5b00896
  60. Fuertes S., Chueca A.J., Sicilia V. et al. // Inorg. Chem. 2015. V. 54. P. 9885. https://doi.org/10.1021/acs.inorgchem.5b01655
  61. Kim Y.J., Park J.I., Lee S.C. et al. // Organometallics. 1999. V. 18. P. 1349. https://doi.org/ 10.1021/om980939h
  62. Bennett M.A., Bhargava S.K., Keniry M.A. et al. // Organometallics. 2008. V. 27. P. 5361. https://doi.org/10.1021/om8004806

补充文件

附件文件
动作
1. JATS XML
下载
2. Fig. 1. Correlation of calculated and experimental 31P NMR shifts: NR level (a); 4c-mDKS level at the stage of screening calculation (b).

下载 (195KB)
索引源数据
3. Fig. 2. Correlation of calculated and experimental 31P NMR shifts: 4c-mDKS/TZ_DZ_UPC//PBE0/{6-311+G(2d); Pt(SDD)} (a), 4c-mDKS/TZ_DZ_UPC//PBE0/{6-31+G(d); Pt(SDD)} (PCM) (b).

下载 (193KB)
索引源数据
4. Scheme 1. Model complexes of platinum (I–XI).

下载 (185KB)
索引源数据
5. Scheme 2. Structure of complexes XII and XIII

下载 (138KB)
索引源数据

版权所有 © Российская академия наук, 2025