DFT methods applied to answer the question: how accurate is the ligand acidity constant method for estimating the pKa of transition metal hydride complexes MHXL4 when X is varied?-Reference-Cited by-同舟云学术

DFT methods applied to answer the question: how accurate is the ligand acidity constant method for estimating the pKa of transition metal hydride complexes MHXL4 when X is varied?

Published:2018 Issue:8 Volume:47 Page:2739-2747
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Unsleber Jan P.¹²³⁴⁵,Neugebauer Johannes¹²³⁴⁵^ORCID,Morris Robert H.⁶⁷⁸⁹^ORCID

Affiliation:

1. Theoretische Organische Chemie

2. Organisch-Chemisches Institut and Center for Multiscale Theory and Computation

3. Westfälische Wilhelms-Universität Münster

4. 48149 Münster

5. Germany

6. Department of Chemistry

7. University of Toronto

8. Toronto

9. Canada

Abstract

Additive ligand acidity constants A_L of anionic ligands are calculated for neutral hydrides of iron(ii), ruthenium(ii) and osmium(ii) with phosphine and carbonyl co-ligands; constant A_L in green, more variable A_L in red.

Funder

Deutsche Forschungsgemeinschaft

Natural Sciences and Engineering Research Council of Canada

Canada Council for the Arts

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/DT/C7DT03473C

Reference82 articles.

1. R. H. Crabtree , The Organometallic Chemistry of the Transition Metals , John Wiley & Sons , New York , 6th edn, 2001