51V NMR parameters of VOCl3: static and dynamic density functional study from the gas phase to the bulk
文献情報
Ragnar Bjornsson, Herbert Früchtl, Michael Bühl
51V NMR parameters have been calculated for VOCl3, the reference compound in 51V NMR spectroscopy, in order to capture environmental effects in both the neat liquid and the solid state. Using a combination of periodic geometry optimizations and Car–Parrinello molecular dynamics simulations with embedded cluster NMR calculations, we are able to test the ability of current computational approaches to reproduce 51V NMR properties (isotropic shifts, anisotropic shifts and quadrupole coupling constants) in the gas, liquid and solid states, for direct comparison with liquid and solid-state experimental data. The results suggest that environmental effects in the condensed phases can be well captured by an embedded cluster approach and that the remaining discrepancy with experiment may be due to the approximate density functionals in current use. The predicted gas-to-liquid shift on the isotropic shielding constant is small, validating the common practice to use a single VOCl3, molecule as reference in 51V NMR computations.
関連文献
Formation of bayerite, gibbsite and boehmite particles by laser ablation
DOI: 10.1039/A905178C
Liquid–liquid equilibria in polystyrene solutions: the general pressure dependence
DOI: 10.1039/A902824B
Dewetting of confined polymer films: an X-ray and neutron scattering study
DOI: 10.1039/A903012C
Coagulation rates in concentrated colloidal suspensions studied by Brownian dynamics simulation
DOI: 10.1039/A904615A
Flow-driven instabilities in the Belousov–Zhabotinsky reaction: Modelling and experiments
R. Tóth, A. Papp, V. Gáspár, J. H. Merkin, S. K. Scott, A. F. Taylor
DOI: 10.1039/B009379N
Direct observation of surface isocyanate (NCO) formation during the CO+NO reaction on Pt{100}
DOI: 10.1039/A905548G
Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a density functional study
DOI: 10.1039/A904813H
The second virial coefficient of quadrupolar two center Lennard-Jones models
DOI: 10.1039/B009509P
Two-dimensional diffraction from enantiopure and racemic monolayers of [Ru(bpy)3]2+ intercalated into synthetic fluorohectorite
Josef Breu, Alexander Stoll, Kurt G. Lange, Thomas Probst
DOI: 10.1039/B009939M
Critical behaviour of two-dimensional Lennard-Jones fluid mixtures: a mean field study
DOI: 10.1039/A902819F
こちらもおすすめ
「邻羟基阿托伐他汀内酯标准品」に適用される法規ガイドelinesは何ですか?
CAS番号163217-74-1の「邻羟基阿托伐他汀内酯标准品」は、GHS分類では危険物に分類されず、主にREACH規則とFDA/EPAの管理対象となります。R...
メチル(3R)-3-アミノ-2,3-ジヒドロ-1-ベンゾファンラニン-5-カルボイル酸塩塩酸塩の主な用途は何ですか?
メチル(3R)-3-アミノ-2,3-ジヒドロ-1-ベンゾファンラニン-5-カルボイル酸塩塩酸塩は、医薬品や合成化学の研究に広く用いられます。また、特定の薬物の前...
トランス-4-メチルピロリジン-3-オール塩酸塩はどのように合成されますか?
トランス-4-メチルピロリジン-3-オール塩酸塩は、4-メチルピロリジンの塩酸塩化によって合成されます。一般的な合成方法では、4-メチルピロリジンを塩酸に加えて...
硫雜環丁烷-1,1-二氧化物は安全ですか?
硫雜環丁烷-1,1-二氧化物は安全ではありません。毒性は報告されていませんが、高温下で分解し、可燃性があるため、高圧ガスは注意が必要です。密閉した容器で保管し、...
9-ヒドロキシエリプチシネ塩酸塩はどのように合成されますか?
9-ヒドロキシエリプチシネ塩酸塩は、エリプチシネから塩酸を添加することで合成されます。選択性は高いですが、収率は約70%です。
5-塩素-2-(メチルアミノ)フェニル-(2-塩素フェニル)メタン酮の物理化学的性質は何ですか?
5-塩素-2-(メチルアミノ)フェニル-(2-塩素フェニル)メタン酮のCAS番号は5621-86-3です。この化合物は白色の結晶性粉末で、分子量は415.03で...
1-[2-(4-甲氧基-苯氧基)-乙基]-哌嗪はどのように保存すればよいですか?
1-[2-(4-甲氧基-苯氧基)-乙基]-哌嗪は、直射日光を避けて暗所に、室温(15-25℃)で保管し、密閉容器に入れることで安定性を保つことができます。
2-[3-(4-甲氧基フェニル)プロピル]-4,4,5,5-四メチル-1,3,2-ドイボロロールアンの主な用途は何ですか?
2-[3-(4-甲氧基フェニル)プロピル]-4,4,5,5-四メチル-1,3,2-ドイボロロールアンは、医薬品の合成、有機合成化学、および新材料の研究で使用され...
掲載誌
Physical Chemistry Chemical Physics

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.














