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(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

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de Lima Batista, Ana P. [1] ; Braga, Ataualpa A. C. [1]
Total Authors: 2
[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

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