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関連する概念動画

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.4K
Crystal Field Theory
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...
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Debye–Huckel–Onsager Conductance Equation01:28

Debye–Huckel–Onsager Conductance Equation

44
The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect.
44
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

49.3K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
49.3K
Valence Bond Theory02:42

Valence Bond Theory

11.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Valence Bond Theory02:45

Valence Bond Theory

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Overview of Valence Bond Theory
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2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

849
Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
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密度関数理論は,正確な関数理論への道から逸れている.

Michael G Medvedev1,2,3, Ivan S Bushmarinov1, Jianwei Sun4

  • 1X-ray Structural Laboratory, A. N. Nesmeyanov Institute of Organoelement Compounds RAS, 119991 Moscow, Russian Federation. medvedev.m.g@gmail.com ib@xrlab.ru.

Science (New York, N.Y.)
|January 7, 2017
PubMed
まとめ

密度関数理論 (DFT) 研究では,関数は基底状態エネルギーを改善したが,その対応する電子密度は,経験的フィッティングにより2000年代初頭以降の正確な解から逸脱した. これはDFT開発における精度と物理的な厳しさの間のトレードオフを強調しています.

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科学分野:

  • コンピュータ化学
  • 量子力学
  • 材料科学

背景:

  • 密度関数理論 (DFT) は,材料の電子構造を調査するために使用される量子力学的方法である.
  • DFTの核心定理は,システムの基本状態エネルギーは,その電子密度によって決定される.
  • 歴史的に,DFTの開発はエネルギー計算の改善を優先し,より良いエネルギーはより良い機能を暗示しています.

研究 の 目的:

  • 様々な密度関数理論 (DFT) の関数によって生成された電子密度の精度を評価する.
  • DFT機能によって生成されたエネルギー最小化電子密度の質の歴史的傾向を分析する.
  • 正確な解からDFTで生成された電子密度の偏差に影響を与える要因を特定する.

主な方法:

  • 原子種のための128の歴史的および現代的なDFT機能の電子密度の分析.
  • 計算された電子密度と正確な解を比較する.
  • 時間の経過における密度の正確性の傾向と,機能的な開発戦略との相関性の検討.

主要な成果:

  • DFT 機能からの電子密度は一般的に改善され,2000 年代初頭まで理論的進歩を反映した.
  • その後の傾向は,特に制限のない関数で,密度の精度が悪化していることを示した.
  • この減少は,物理的厳格性を損なう経験的フィッティングの使用の増加に起因する.

結論:

  • DFTの電子密度の正確さは,エネルギー計算の改善とだけ相関するものではありません.
  • 現代の DFT 函数式における無制限の経験的フィッティングは,電子密度近似における物理的リアリズムの喪失につながる可能性があります.
  • 将来の DFT 開発は,より正確な電子密度のための基本的な物理的原理の遵守と経験的柔軟性のバランスを取るべきです.