3 years ago

Theoretical exploring of the substituent effect on the NQR and NMR parameters in a platinum-based anticancer drug, trans -(NHC) PtI 2 ( para -NC 5 H 4 X) complex

Sarvin Hosein Saraf, Reza Ghiasi


In this study, quantum chemical calculations using MPW1PW91 method were applied to analyze substituent effect on the 14N NQR and NMR parameters in trans-(NHC) PtI2 (para-NC5H4X); (X = H, F, CHO, COOH, CN, NO2, Me, OH, NH2) complex. The substituent effect was examined in the presence of electron withdrawing groups (EWG) and electron donor groups (EDG). The chemical shifts (δ) and spin-spin coupling constants (J and K) were evaluated with the gauge including atomic orbital (GIAO) approach. Significant factors contributing to the magnitude of coupling constants (Fermi contact (FC), spin-dipolar (SD) terms, the diamagnetic spin orbital (DSO), and the paramagnetic spin orbital (PSO) terms) were elucidated. 14N NQR frequencies, quadrupole coupling constants, and the asymmetry parameters were calculated. The linear correlations between 14N NQR and NMR parameters with Hammett constants of substituents were studied. Also, NBO analysis was used for calculation of the p character value of lone pair electrons of nitrogen of para-NC5H4X ligand and the related occupancies. These parameters were effective on nuclear quadrupole coupling constant.

Publisher URL: https://link.springer.com/article/10.1007/s11224-017-1040-x

DOI: 10.1007/s11224-017-1040-x

You might also like
Never Miss Important Research

Researcher is an app designed by academics, for academics. Create a personalised feed in two minutes.
Choose from over 15,000 academics journals covering ten research areas then let Researcher deliver you papers tailored to your interests each day.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.