A density functional study of the dimerization mechanisms of molybdenum(vi) in aqueous solution
文献情報
Sabri Messaoudi, Eric Furet, Régis Gautier, Eric Le Fur, Jean-Yves Pivan
The dimerization of MoO2(OH)(H2O)3+ to form Mo2O5(H2O)62+ has been studied by means of density functional calculations at the B3LYP/CEP-31G* level of theory, both in the gas-phase and in the solvent using a polarizable continuum model. Dissociative and concerted mechanisms were investigated, while it appeared that the associative pathway could be ruled out due the intrinsic instability of the ML6–O–ML5 intermediate that must be present in such process. From the two different monomer models used to study the dimerization reaction paths, the most stable reactant and product were obtained with two ML6 units in which the three H2O ligands describe a face of each octahedron. In this case, the dissociative path is preferred with respect to the concerted mechanism, both in vacuo and in solution. It was shown that solvent effects must be taken into account in order to obtain a product that is more stable than two non-interacting monomers, in agreement with experimental data. The reaction energy for the preferred mechanism in solution was computed to be within 1.5 kcal mol−1 of the experimental value.
関連文献
Voltammetry and in situscanning tunnelling spectroscopy of osmium, iron, and ruthenium complexes of 2,2′:6′,2′′-terpyridine covalently linked to Au(111)-electrodes
Princia Salvatore, Allan Glargaard Hansen, Thomas Bjørnholm, Richard John Nichols, Jens Ulstrup
DOI: 10.1039/C1CP21197H
Effect of surface chemical composition on the work function of silicon substrates modified by binary self-assembled monolayers
Che-Hung Kuo, Chi-Ping Liu, Szu-Hsian Lee, Hsun-Yun Chang, Wei-Chun Lin, Yun-Wen You, Hua-Yang Liao
DOI: 10.1039/C1CP20590K
Interactions of 1-butyl-3-methylimidazolium carboxylate ionic liquids with glucose in water: a study of volumetric properties, viscosity, conductivity and NMR
Kelei Zhuo, Yujuan Chen, Jing Chen, Guangyue Bai, Jianji Wang
DOI: 10.1039/C1CP20948E
Quantum design rules for single molecule logic gates
N. Renaud, M. Hliwa, C. Joachim
DOI: 10.1039/C1CP21221D
Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies
Carlos Randino, Marcin Ziółek, Ricard Gelabert, Juan Angel Organero, Michal Gil, Miquel Moreno, José M. Lluch, Abderrazzak Douhal
DOI: 10.1039/C1CP21039D
Oxygen-containing gas-phase diatomic trications and tetracations: ReOz+, NbOz+ and HfOz+ (z = 3, 4)
V. Brites, K. Franzreb, J. N. Harvey, S. G. Sayres, M. W. Ross, D. E. Blumling, A. W. Castleman, Jr., M. Hochlaf
DOI: 10.1039/C1CP21566C
Steady-state photoinduced absorption of CdSe/CdS octapod shaped nanocrystals
Maria Rosa Antognazza, Francesco Scotognella, Karol Miszta, Dirk Dorfs, Marco Zanella, Margherita Zavelani-Rossi, Liberato Manna, Francesco Tassone
DOI: 10.1039/C1CP21402K
Platinum-nanogaps for single-molecule electronics: room-temperature stability
Ferry Prins, Ahson J. Shaikh, Jan H. van Esch, Rienk Eelkema, Herre S. J. van der Zant
DOI: 10.1039/C1CP20555B
Probing the electronic and optical properties of silica-coated quantum dots with first-principles calculations
Cunku Dong, Jingyao Qi
DOI: 10.1039/C1CP21030K
こちらもおすすめ
2-ヒドロキシ-5-ニトロベンジンブロモイドの代替品はありますか?
2-ヒドロキシ-5-ニトロベンジンブロモイドは特定の化学反応に適しているため、代替品は限られています。しかし、同様の構造を持つ2-ヒドロキシ-4-ニトロベンジン...
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドを取り扱う際の実験室安全事項は何ですか?
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドは有毒で、皮膚や粘膜に刺激を与える可能性があります。...
1,3プロパンジオール,2-[2-(2アミノ-6クロロ-9Hピリミジン-9-イル)エチル-1,1,2,2-D4]-2,3-ジアセタートの市場動向や研究トレンドはどうですか?
この化合物は、新規治療薬の開発に注目されています。市場では、その有効性と安全性が評価され、研究分野では、分子生物学と医薬化学の新たな発見が期待されています。
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide はどの業界で使用されていますか?
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide は主に医薬品開発やポ...
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸について、適用される法規ガイドラインは何ですか?
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸(CAS番号: 1256794-05-4)の使用には、GHS( Globally Harmonized S...
エチル4-(シクロ Pentagonyl)アミノ-2-メチル硫化基ピリミジン-5-カルボキシレートを取り扱う際の実験室安全事項は何ですか?
取り扱いには、耐薬品性の容器を使用し、通気性の良い場所で操作することを推奨します。漏れ時は、SDS(安全データシート)を参照して適切な措置を取ること。手洗いと洗...
(S)-3-ベンZYルピペリジン塩酸塩とは何ですか?
(S)-3-ベンZYルピペリジン塩酸塩は、CAS番号1258940-00-9で表される化合物です。これは、(S)-3-苯基哌啶的盐酸盐であり、主に医薬品の原料と...
3,5-二甲基金剛胺の主な用途は何ですか?
3,5-二甲基金剛胺は、主に医薬品の原料として使用され、また抗うつ薬や抗アルツハイマー薬の開発に利用されます。さらに、化粧品や食品添加物の製造でも重要な役割を果...
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステルの代替品はありますか?
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステル (CAS番号: 1398066-13-1) の代替品には、ビス(2-エチルヘキシル)フェノールカルボ...
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.











![6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure 6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure](https://static.chemtradehub.com/structs/909/909187-64-0-f54f.webp)


