A novel synthetic strategy for magnetite-type compounds. A combined experimental and DFT-computational study
文献信息
Luigi Cigarini, Davide Vanossi, Claudio Fontanesi
The dynamics of the early stage reaction between benzyl alcohol and Fe(acetylacetonate)3 is studied by exploiting the Dynamic Reaction Coordinate (DRC) approach, at the PBE0/6-31G* level of theory. Analysis of the DRC trajectory provides a detailed molecular insight into the catalytic effect observed in the acidic reaction environment, compared to the neutral one. The presence of an additional proton in the reaction system, meant to simulate an acidic reaction environment, dramatically affects the reaction path: both by decreasing the activation energy of the complex dissociation and leading to the formation of acetone.
相关文献
Atom transfer radical polymerization as a tool for making poly(N-acryloylglycinamide) with molar mass independent UCST-type transitions in water and electrolytes
Fangyao Liu, Jan Seuring, Seema Agarwal
DOI: 10.1039/C3PY00222E
Hybrid materials consisting of an all-conjugated polythiophene backbone and grafted hydrophilic poly(ethylene glycol) chains
Luminita Cianga, Luis J. del Valle, Ioan Cianga
DOI: 10.1039/C3PY00029J
Light induced molecular release from vesicles based on amphiphilic linear-dendritic block copolymers
Eva Blasco, Jesús del Barrio, Carlos Sánchez-Somolinos, Milagros Piñol, Luis Oriol
DOI: 10.1039/C2PY21025H
Synthesis and characterization of diazafluorene-based oligofluorenes and polyfluorene
Wei-Jie Li, Bin Liu, Yan Qian, Ling-Hai Xie, Jing Wang, Sheng-Biao Li, Wei Huang
DOI: 10.1039/C2PY20971C
Synthesis of amidoxime functionalized cellulose derivatives as a reducing agent and stabilizer for preparing gold nanoparticles
Ruigang Liu, Hongliang Kang, Yunming Sun, Fengying Dong
DOI: 10.1039/C3PY00052D
Living radical polymerization of vinyl acetate and methyl acrylate mediated by Co(Salen*) complexes
Chei-Ming Liao, Ching-Chun Hsu, Fu-Sheng Wang, Bradford B. Wayland, Chi-How Peng
DOI: 10.1039/C3PY00282A
Stainless steel surfaces with thiol-terminated hyperbranched polymers for functionalization viathiol-based chemistry
Wen Jing Yang, Koon-Gee Neoh, En-Tang Kang, Serena Lay-Ming Teo, Daniel Rittschof
DOI: 10.1039/C3PY00009E
Intracellular pH-sensitive supramolecular amphiphiles based on host–guest recognition between benzimidazole and β-cyclodextrin as potential drug delivery vehicles
Zhe Zhang, Jianxun Ding, Xiaofei Chen, Chunsheng Xiao, Chaoliang He, Xiuli Zhuang, Li Chen, Xuesi Chen
DOI: 10.1039/C3PY00141E
N-Acetoxy-phthalimide (NAPI) as a new H-abstracting agent at high temperature: application to the melt functionalization of polyethylene
Denis Bélékian, Philippe Cassagnau, Jean-Jacques Flat, Sébastien Quinebeche, Laurent Autissier, Denis Bertin, Didier Siri, Didier Gigmes, Yohann Guillaneuf, Philippe Chaumont, Emmanuel Beyou
DOI: 10.1039/C3PY00246B
您可能还喜欢
如何处理含有3-氯苯甲酰肼(CAS号:1673-47-8)的废料?
处理含有3-氯苯甲酰肼(CAS号:1673-47-8)的废料时,应首先收集并分类,确保废液中不含有其他有害物质。然后,采用适当的化学方法进行处理,如生物降解或化...
(2E)-N-(2-氨基-4-氟苯基)-3-[1-(3-苯基-2-丙烯-1-基)-1H-吡唑-4-基]-2-丙烯酰胺(CAS号:1396841-57-8)应用于哪些行业?
(2E)-N-(2-氨基-4-氟苯基)-3-[1-(3-苯基-2-丙烯-1-基)-1H-吡唑-4-基]-2-丙烯酰胺主要应用于医药行业,作为药物前体或中间体。此...
什么是对-N,N-二甲氨基苯甲酸乙酯(CAS号:10287-53-3)?
对-N,N-二甲氨基苯甲酸乙酯是一种有机化合物,化学式为C10H14N2O2,分子量为202.23。其结构由苯甲酸乙酯基团与对位连接的N,N-二甲氨基取代基组成...
3,6-二溴-9-(4-甲基苯基)-9H-咔唑(CAS号:357437-74-2)的物理化学性质是什么?
3,6-二溴-9-(4-甲基苯基)-9H-咔唑是一种深红色固体,具有较高的结晶性。其分子量约为416.25 g/mol。该化合物易溶于有机溶剂如DMF、DMSO...
在合成中是否有FMOC-(2R,4S)-PRO(4-F)-OH(CAS号:913820-87-8)的替代品?
在合成中,可以考虑使用类似结构的化合物作为替代品,例如FMOC-(2R,4R)-PRO(4-F)-OH。这些替代品在结构上类似,可以用于类似的化学反应中。不过,...
2-苄基八氢环戊并[c]吡咯-4-胺(CAS号:186201-60-5)的主要用途是什么?
2-苄基八氢环戊并[c]吡咯-4-胺主要用于有机合成和药物化学研究领域,作为合成中间体或先导化合物。此外,由于其独特的化学结构,它也可能在某些特定的医药应用中发...
奥氮平N乙酰基杂质(CAS号:935272-10-9)的市场或研究趋势如何?
奥氮平N乙酰基杂质的市场趋势主要集中在药物生产和研究领域。随着奥氮平及其类似药物在临床上的应用越来越广泛,对相关杂质的研究和控制也愈加重视。近年来,研究人员更关...
处理Chloropropylate(CAS号:5836-10-2)时应注意哪些实验室安全事项?
在处理氯丙基酯(Chloropropylate)时,应注意以下安全事项:1. 佩戴适当的个人防护装备,包括防护眼镜、实验室外套和手套。2. 在通风橱中进行操作,...
在合成中是否有4-氢氯化氨基安替比林(CAS号:22198-72-7)的替代品?
在合成中,可以考虑使用4-氨基安替比林作为原料,通过不同的合成路线制备4-氢氯化氨基安替比林。此外,也可以探索其他含有氨基和氯化基团的化合物作为潜在替代品。
如何处理含有3-脱氧-D-葡糖酮醛(CAS号:4084-27-9)的废料?
处理含有3-脱氧-D-葡糖酮醛的废料时,首先应确保废液收集于合适的容器中,并密封好。随后,可以考虑采用焚烧或交由专业废弃物处理公司进行处理的方法。在处理过程中,...
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.














