An integrated experimental and theoretical investigation on Cu(hfa)2·TMEDA: structure, bonding and reactivity

文献情報

出版日 2009-05-28

DOI 10.1039/B904145A

インパクトファクター 3.676

著者

Giuliano Bandoli, Davide Barreca, Alberto Gasparotto, Roberta Seraglia, Eugenio Tondello, Anjana Devi, Roland A. Fischer, Manuela Winter, Ettore Fois, Aldo Gamba, Gloria Tabacchi

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要旨

The physico-chemical properties of the β-diketonate diamine Cu(II) compound with hfa (1,1,1,5,5,5-hexafluoro-2-4-pentanedionate) and TMEDA (N,N,N′,N′ tetramethylethylenediamine), Cu(hfa)2·TMEDA, have been thoroughly investigated via an integrated multi-technique experimental–computational approach. In the newly found orthorhombic polymorph, as revealed by low temperature single-crystal X-ray studies, the complex is present as a monomer with a distorted octahedral geometry at the Cu(II) centre. The compound sublimates, without premature side decompositions, at 343 K and 10−3 Torr. The structural, vibrational, electronic and thermal behavior of the neutral Cu(hfa)2·TMEDA complex has been investigated along with its fragmentation pathways, initiated by the release of an anionic hfa ligand with formation of a positive Cu(hfa)·TMEDA+ ion. Joint experimental and theoretical analyses led to the rationalization of the first fragmentation steps in terms of the Cu(II)–ligands bonding properties and Jahn–Teller distortion. The present study suggests applications of Cu(hfa)2·TMEDA as a precursor for copper and copper oxide materials by Chemical Vapor Deposition.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

An integrated experimental and theoretical investigation on Cu(hfa)2·TMEDA: structure, bonding and reactivity

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Physical Chemistry Chemical Physics

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