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

Autor(es)

de Lima Batista, Ana P. ^[1] ; Braga, Ataualpa A. C. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Molecular Structure; v. 1120, p. 245-249, SEP 15 2016.
• Citações Web of Science: 1

Resumo

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)

• Processo FAPESP: 15/01491-3 - Estudo teórico das reações de acoplamento-cruzado: catálise homogênea e heterogênea
• Beneficiário: Ataualpa Albert Carmo Braga
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/22235-0 - Catálise Homogênea e Heterogênea: A Importância de Grupos Auxiliares
• Beneficiário: Ana Paula de Lima Batista
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado