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関連する概念動画

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

38.7K
Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.
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Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model01:09

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

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Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the...
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Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.4K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
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Solvating Effects02:12

Solvating Effects

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An understanding of the solvating effect helps rationalize the relation between solvation and acidity of the compound. In addition, this also explains the relative stability of conjugate bases for compounds with different pKa values. This lesson details, in-depth, the principle of solvating effects. The strength of an acid and the stability of its corresponding conjugate base are determined using pKa values. This observed relationship is a consequence of solvation, which is the interaction...
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Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

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Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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溶媒効果が非断熱結合に与える影響：時間依存密度汎関数理論と有効フラグメントポテンシャル法とのインターフェース

F Zahariev1, M S Gordon1

  • 1Department of Chemistry and Ames National Laboratory, Iowa State University, Ames, Iowa 50011, United States.

Journal of chemical theory and computation
|January 12, 2026
PubMed
まとめ
この要約は機械生成です。

この研究では、時間依存密度汎関数理論（TDDFT）と有効フラグメントポテンシャル（EFP）を組み合わせた新しい手法を導入し、分子動力学シミュレーションに不可欠な非断熱過程に対する溶媒効果を正確に予測します。

キーワード:
溶媒効果非断熱過程時間依存密度汎関数理論有効フラグメントポテンシャル法非断熱結合行列要素

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科学分野:

  • 計算化学
  • 量子化学
  • 理論化学

背景:

  • 分子過程の理解には、溶媒効果の正確な予測が不可欠です。
  • 溶媒和された分子における非断熱過程は、重大な計算上の課題を提示します。

研究 の 目的:

  • 非断熱過程に対する溶媒効果を予測するための新しい計算方法を開発し、検証すること。
  • 溶媒和系における非断熱結合行列要素（NACME）の正確な計算を可能にすること。

主な方法:

  • 時間依存密度汎関数理論（TDDFT）と有効フラグメントポテンシャル（EFP）法を組み合わせること。
  • 新しいTDDFT/EFPアプローチを用いたNACMEの計算。
  • メチレンイミンを水またはメタノール中で、TDDFT/EFPによるNACMEの結果と完全にTDDFTによる計算結果と比較すること。

主要な成果:

  • TDDFT/EFP法は、溶媒和された分子のNACMEを計算することに成功しました。
  • 結果は、完全にTDDFTで計算された結果と良好な一致を示し、新しいアプローチを検証しました。
  • 非断熱ダイナミクスに対する溶媒効果を予測するための実行可能性を示しました。

結論:

  • 組み合わせたTDDFT/EFP法は、溶媒和分子における非断熱ダイナミクスの正確なシミュレーションのための有望なツールです。
  • このアプローチは、計算化学の予測能力を複雑な分子系に対して強化します。
  • 量子過程における溶媒-溶質相互作用のより深い理解を促進します。