Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol-Reference-Cited by-同舟云学术

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

Published:2014 Issue:14 Volume:43 Page:5409-5426
ISSN:1477-9226
Container-title:Dalton Trans.
language:en
Short-container-title:Dalton Trans.

Author:

Tsipis Athanassios C.¹²³⁴,Karapetsas Ioannis N.¹²³⁴

Affiliation:

1. Laboratory of Inorganic and General Chemistry

2. Department of Chemistry

3. University of Ioannina

4. , Greece

Abstract

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate ¹⁹⁵Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/DT/C3DT53594K

Reference115 articles.

1. An Overview of195Pt Nuclear Magnetic Resonance Spectroscopy

2. Platinum-195 nuclear magnetic resonance

3. 195Pt NMR spectroscopy: A chemometric approach

4. 195Pt NMR—theory and application

5. Calculations of chemical shieldings: Theory and applications

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