Solvation of Ti(iv) in aqueous solution under ambient and supercritical conditions
文献信息
Jelle van Sijl, Neil L. Allan, Gareth R. Davies, Wim van Westrenen
We examine the structure of the hydrated Ti(IV) complex under both ambient and supercritical conditions using first-principles molecular dynamics. We find that an unanticipated fivefold coordination of Ti(IV) is favoured under ambient conditions, with rapid interconversions between square pyramidal and trigonal bipyramidal structures. At supercritical conditions the Ti coordination increases from five to six, adopting both octahedral and trigonal prismatic geometries. At 1000 K, the magnitude of the increase in the Ti to oxygen coordination number with increasing water density is similar to that of Li–O under comparable conditions. We present a detailed picture of the bonding in the hydrated Ti(IV) complex under both ambient and supercritical conditions.
期刊推荐

Science Progress

European Journal of Wood and Wood Products

Nature

Organic Preparations and Procedures International

Journal of Heterocyclic Chemistry

Helvetica Chimica Acta

Pure and Applied Chemistry

Journal of Physics and Chemistry of Solids

Kinetics and Catalysis

Proceedings of the National Academy of Sciences of the United States of America
相关文献
Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates
Dorothea Golze, Jürg Hutter, Marcella Iannuzzi
DOI: 10.1039/C4CP04638B
Cross over from 3D variable range hopping to the 2D weak localization conduction mechanism in disordered carbon with the extent of graphitization
DOI: 10.1039/C5CP00329F
Understanding the role of the dye/oxide interface via SnO2-based MK-2 dye-sensitized solar cells
Dae-Yong Son, Chang-Ryul Lee, Hee-Won Shin, In-Hyuk Jang, Hyun Suk Jung, Tae Kyu Ahn
DOI: 10.1039/C5CP01816A
Characterization of Znq+–imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methods
N. Komiha, M. Taleb, M. Mogren Al-Mogren, M. Hochlaf
DOI: 10.1039/C4CP06108J
Surface oxygen-vacancy induced photocatalytic activity of La(OH)3 nanorods prepared by a fast and scalable method
Xiang Xiao, Guangming Jiang, Yuxin Zhang, Wen Cui, Jinzhu Ma
DOI: 10.1039/C5CP02460A
Gated electron transfer reactions of truncated hemoglobin from Bacillus subtilis differently orientated on SAM-modified electrodes
Deby Fapyane, Andrey Kartashov, Claes von Wachenfeldt, Elena E. Ferapontova
DOI: 10.1039/C5CP00960J
Gold atomic clusters extracting the valence electrons to shield the carbon monoxide passivation on near-monolayer core–shell nanocatalysts in methanol oxidation reactions
Hong Dao Li, Guo-Wei Lee, Po-Chun Huang, Po-Wei Yang, Yu-Ting Liu, Yen-Fa Liao, Horng-Tay Jeng, Deng-Sung Lin, Tsang-Lang Lin
DOI: 10.1039/C5CP01103E
An impurity intermediate band due to Pb doping induced promising thermoelectric performance of Ca5In2Sb6
Zhenzhen Feng, Yuli Yan, Guangbiao Zhang, Jueming Yang, Chao Wang
DOI: 10.1039/C5CP00972C
Exploring the glass transition region: crowding effect, nonergodicity and thermorheological complexity
DOI: 10.1039/C5CP00301F
您可能还喜欢
N-2,2-丙烯基-2-丙烯酰胺(CAS号:2555-13-7)通常如何合成?
N-2,2-丙烯基-2-丙烯酰胺通常通过丙烯酰胺与丙烯基卤化物的缩合反应合成。该反应通常在温和的条件下进行,使用适量的碱如吡啶作为催化剂。反应的选择性良好,产率...
什么是1,2-二碘四氟代乙烷(CAS号:354-65-4)?
1,2-二碘四氟代乙烷是一种有机化合物,化学式为C2F4I2,CAS号为354-65-4。它是一种无色透明液体,具有特殊的化学性质和物理性质,包括高沸点、低挥发...
3-溴-1H-吡咯[3,2-c]吡啶-4-碳腈(CAS号:1000341-71-8)适用哪些法规指南?
根据GHS(全球化学品统一分类和标签制度),3-溴-1H-吡咯[3,2-c]吡啶-4-碳腈被归类为第2类易燃液体。在欧盟,该化合物需要符合REACH法规的要求,...
1-氯甲基萘磺酸(CAS号:87491-79-0)安全吗?
1-氯甲基萘磺酸在使用时需要谨慎,因为它具有一定的刺激性和腐蚀性。操作时应佩戴适当的防护装备,如防化服、手套、护目镜等,避免直接接触皮肤和吸入其蒸汽。
二氯(二环戊二烯)铂(CAS号:12083-92-0)的主要用途是什么?
该化合物主要用于催化剂领域,特别是在有机合成中的催化氧化反应以及作为某些药物合成的中间体。此外,它还被研究用于纳米材料的制备。
3-溴-7-氯噻吩并[3,2-b]吡啶-6-甲腈(CAS号:798574-82-0)安全吗?
3-溴-7-氯噻吩并[3,2-b]吡啶-6-甲腈在处理时需要谨慎,因其含有溴和氯等强卤素,可能具有一定的刺激性和腐蚀性。使用时应佩戴适当的个人防护装备,避免皮肤...
(R)-1-((R)-2-(2’-二环己基膦苯基)三戊铁基]乙基(双-3,5-三氟甲基苯基)膦(CAS号:494227-32-6)的主要用途是什么?
该化合物主要用于有机合成领域,特别是作为催化剂或配体,在有机合成反应中发挥重要作用。此外,它还可能应用于催化加氢反应、偶联反应等。
3-[6-(Diphenylphosphoryl)-2-naphthyl]-1,10-phenanthroline(CAS号:1480371-38-7)安全吗?
3-[6-(Diphenylphosphoryl)-2-naphthyl]-1,10-phenanthroline在正常使用条件下相对安全,但在操作时应穿戴适当...
在合成中是否有ETHYL 2-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)CYCLOHEX-3-ENYL)ACETATE(CAS号:1166829-70-4)的替代品?
可以考虑使用类似结构的化合物作为替代品,如2-(4-环戊基环己烯基)乙酸酯,这种化合物在结构上相似,可能在某些合成路径中作为替代品。
如何处理含有3-(3-氨基丙基)丙酮缩甘油(CAS号:131606-42-3)的废料?
处理含有3-(3-氨基丙基)丙酮缩甘油的废料时,首先应确保遵守当地的环保法规。对于危险废物,应进行分类收集,然后送至专业的废物处理设施进行焚烧或安全填埋。在处理...
来源期刊
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.


![(1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure (1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure](https://cnstatic.chemtradehub.com/structs/865/865689-24-3-5fef.webp)
![trans-2-{[(Tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid structure trans-2-{[(Tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid structure](https://cnstatic.chemtradehub.com/structs/951/951173-25-4-27cd.webp)
