Advanced search
Start date
Betweenand
Related content
(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Mor-Dalphos-Pd (II) oxidative addition complexes and related NH3 adducts: Insights into bonding and nonbonding interactions

Full text
Author(s):
de Lima Batista, Ana P. [1] ; Braga, Ataualpa A. C. [1]
Total Authors: 2
Affiliation:
[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo - Brazil
Total Affiliations: 1
Document type: Journal article
Source: Journal of Molecular Structure; v. 1120, p. 245-249, SEP 15 2016.
Web of Science Citations: 1
Abstract

The stabilizing effects and bonding properties of the Pd metallic center in {[}(K-2-P,N-Mor-Dalphos)Pd(Ar) Cl] complexes and related NH3 adducts were investigated by density functional theory (DFT), the intrinsic bond orbital (IBO) approach and the Su-Li energy decomposition method (Su-Li EDA). The IBO analysis showed that the P atom from the P,N-Mor-Dalphos structure has stabilizing contributions in all Pd-Cl and Pd-NH3 bonds in the complexes. According to the Su-Li energy decomposition analysis, the main energy that drives the interaction between the {[}Mor-Dalphos-Pd(Ar)] moiety and Cl- is the electrostatic term, therefore, the electrostatic energy interaction between them might be an important factor for taking into account when designing other {[}Mor-Dalphos-Pd(Ar)]-Cl precatalysts. (C) 2016 Elsevier B.V. All rights reserved. (AU)

FAPESP's process: 15/01491-3 - Theoretical study of cross-coupling reactions: homogeneous and heterogeneous catalysis
Grantee:Ataualpa Albert Carmo Braga
Support Opportunities: Regular Research Grants
FAPESP's process: 13/22235-0 - Homogeneous and Heterogeneous Catalysis: The Importance of Auxiliary Groups
Grantee:Ana Paula de Lima Batista
Support Opportunities: Scholarships in Brazil - Post-Doctorate