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グループ11の金属のd10複合体における調整番号の選択
M Angels Carvajal1, Juan J Novoa, Santiago Alvarez
1Centre Especial de Recerca en Química Teòrica, Parc Científic de Barcelona, Av. Baldiri Reixach 10-12, 08028 Barcelona, Spain.
Journal of the American Chemical Society
|February 5, 2004
まとめ
密度関数計算により,金複合体は,より高い変形エネルギーにより,主に非調整構造を形成することが明らかになった. 銅と銀の複合体は,金と著しく異なる三次および四次調整を好むことを示しています.
科学分野:
- 無機化学 無機化学とは
- コンピューティング・ケミストリー
- 協調化化学について
背景:
- グループ11の金属 (銅,銀,金) は,そのd(10) イオンにおいて多様な協調行動を示す.
- 協調の好みを理解することは,複雑な安定性と反応性を予測するために極めて重要です.
研究 の 目的:
- グループ11の金属複合体における二,三,四調整の分布を左右する要因を理論的に分析する.
- 銅,銀,金の複合体における協調の好みに影響するエネルギーの貢献を明らかにする.
主な方法:
- 密度関数計算は150以上のモデル複合体で採用されました.
- 分析は,相互作用と変形エネルギーを考慮して,リガンド結合反応に焦点を当てた.
主要な成果:
- リガンド結合エネルギーは主に金属-リガンド相互作用と協調球変形エネルギーによって決定されます.
- 金複合体は,かなり高い変形エネルギーを示し,非調整を好む.
- 銅と銀の複合体は,より低い変形エネルギーを示し,トライとテトラコーディネーションの普及につながります.
結論:
- 変形エネルギーは,Cu (I),Ag (I),Au (I) 複合体間の調整偏好を区別する重要な要因である.
- 理論的分析は,第11グループ金属の協調数における観測された実験的傾向を正確に説明します.
関連する概念動画
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02:42Valence Bond Theory
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When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.
02:58Crystal Field Theory - Octahedral Complexes
Crystal Field Theory
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CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...