Molecular mobility of amorphous N-acetyl-α-methylbenzylamine and Debye relaxation evidenced by dielectric relaxation spectroscopy and molecular dynamics simulations
文献信息
Natália T. Correia, Nicolas Couvrat, Frédéric Affouard, Gérard Coquerel, Eric Dargent, Allisson Saiter
The present work focusses on the molecular mobility characterization of amorphous N-acetyl-α-methylbenzylamine (Nac-MBA) by Broadband Dielectric Relaxation Spectroscopy (DRS) coupled with Fast Scanning Calorimetry (FSC) and Molecular Dynamics (MD) simulations covering over 12 decades in the frequency range. This study reveals another example of a secondary amide that shows a very intense Debye-like contribution (almost 90% of the global dielectric intensity) in addition to the structural α-relaxation and secondary Johari–Goldstein β-relaxation. The D- and α-relaxations are separated by about one decade (in frequency) and their relaxation times follow a near parallel temperature evolution (Vogel–Fulcher–Tammann–Hesse). The micro-structure of Nac-MBA has been investigated from MD simulations. It is shown that the intense Debye-like process emanates from the formation of linear intermolecular H-bonding aggregates (precursors of the crystalline structure) generating super-dipole moments.
期刊推荐

Photochemical & Photobiological Sciences

Angewandte Chemie International Edition

Faraday Discussions

Contact Lens & Anterior Eye

Advanced Engineering Materials

Current Pharmaceutical Biotechnology

Journal of Enzyme inhibition and Medicinal Chemistry

Green Chemistry

Journal of Medical Biochemistry

CrystEngComm
相关文献
The design of anion–π interactions and hydrogen bonds for the recognition of chloride, bromide and nitrate anions
Renato Pereira Orenha, Vanessa Borges da Silva, Giovanni Finoto Caramori, Maurício Jeomar Piotrowski, Glaucio Regis Nagurniak, Renato Luis Tame Parreira
DOI: 10.1039/D1CP00113B
Destruction and reconstruction of UO22+ using gas-phase reactions
Michael J. Van Stipdonk, Evan H. Perez, Luke J. Metzler, Amanda R. Bubas, Theodore Corcovilos, Arpad Somogyi
DOI: 10.1039/D1CP01520F
Optimizing the dynamic and thermodynamic properties of hybridization in DNA-mediated nanoparticle self-assembly
Qiuyan Yu, Dongjian Shi, Weifu Dong, Mingqing Chen
DOI: 10.1039/D1CP01343B
Understanding the magnetization blocking mechanism in N23−-radical-bridged dilanthanide single-molecule magnets
Giang T. Nguyen, Liviu Ungur
DOI: 10.1039/D1CP00452B
Interaction topologies of the S⋯O chalcogen bond: the conformational equilibrium of the cyclohexanol⋯SO2 cluster
Rizalina T. Saragi, Marcos Juanes, Gang Feng, Alberto Lesarri
DOI: 10.1039/D1CP00997D
Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration
Sandrine Denis-Quanquin, Alessio Bartocci, Florence Szczepaniak, Francois Riobé, Olivier Maury, Nicolas Giraud
DOI: 10.1039/D0CP06570F
Optical, third order non-linear optical and electrochemical properties of dipolar, centrosymmetric and C2v organoimido polyoxometalate derivatives
Hani El Moll, Ryan Purdy, Kevin B. Vincent, Philip Spence, Jean-Pierre Malval, John Fielden
DOI: 10.1039/D0CP06610A
How does the solvent composition influence the transport properties of electrolyte solutions? LiPF6 and LiFSA in EC and DMC binary solvent
Satoshi Uchida, Tetsu Kiyobayashi
DOI: 10.1039/D1CP00967B
Design of highly efficient g-C3N4-based metal monoatom catalysts by two extra-NM1 atoms: density functional theory simulations
Miaogen Chen, Wenya Chang, Yaxin Shi, Wei Liu, Can Li
DOI: 10.1039/D1CP00972A
Anatomy of a deep eutectic solvent: structural properties of choline chloride : sesamol 1 : 3 compared to reline
Matteo Busato, Valentina Migliorati, Alessandra Del Giudice, Valerio Di Lisio, Pierpaolo Tomai, Alessandra Gentili, Paola D'Angelo
DOI: 10.1039/D1CP01105G
您可能还喜欢
4-[[6-(3-苯基苯基)-7H-嘌呤-2-基]氨基]苯磺酰胺(CAS号:2079895-42-2)适用哪些法规指南?
该化合物需遵循REACH法规以确保其安全使用和管理。同时,根据其潜在的生物降解性和毒性,也需要符合GHS分类中的相应要求。此外,若用于医药或食品相关领域,则还需...
反式-度骨化醇(CAS号:74007-20-8)的物理化学性质是什么?
反式-度骨化醇是一种脂溶性维生素D3的衍生物,呈无色或白色结晶性粉末,不溶于水,溶于乙醇、丙酮、氯仿等有机溶剂。其分子式为C28H44O,分子量为404.65。...
莲花掌苷(CAS号:59282-56-3)的市场或研究趋势如何?
莲花掌苷作为一种天然产物,近年来在抗炎、抗癌等生物活性研究方面显示出一定的潜力,因此市场需求逐渐增长。市场动态方面,随着天然产物开发的深入,预计该化合物的研究会...
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯(CAS号:1150271-64-9)应用于哪些行业?
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯在医药领域有着广泛的应用,它可以用作药物合成中的中间体。此外,它还可以用于有机合成,特别是在构建复杂杂环化合...
什么是methyl 2-(4-bromophenyl)-3-methylbutanoate(CAS号:1061284-70-5)?
methyl 2-(4-溴苯基)-3-甲基丁酸甲酯是一种化学物质,分子式为C12H13BrO2。它是一种有机化合物,具有一定的挥发性和易燃性。
CJC1-295(CAS号:863288-34-0)的物理化学性质是什么?
CJC1-295是一种具有复杂肽链结构的化合物,其分子量约为1875 Da。该化合物在水中具有一定的溶解性,但在有机溶剂中的溶解性不佳。它是一种反应活性化合物,...
三正丁基锍碘(CAS号:18146-62-8)的市场或研究趋势如何?
三正丁基锍碘作为一种重要的有机硫化合物,主要用于有机合成中作为亲电试剂。近年来,由于其在合成中的广泛应用,市场对其需求持续增长。此外,随着绿色化学的发展,对其替...
雌二醇-[13C3]同位素内标(CAS号:1261254-48-1)通常如何合成?
雌二醇-[13C3]同位素内标通常通过在雌二醇分子中引入[13C3]同位素来合成。常见的方法是通过化学标记反应,如与[13C3]标记的甲基溴化物进行亲核取代反应...
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺(CAS号:2611225-93-3)的物理化学性质是什么?
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺为固体化合物,具有良好的结晶形态,分子量为340.34 g/mol。该化合物在水中的溶解度较低,但在有...
如何处理含有十五碳烯酸甲酯(顺-10)(C15:1)标准品(CAS号:90176-52-6)的废料?
含有十五碳烯酸甲酯(顺-10)(C15:1)标准品的废料应首先进行适当收集和储存,避免与其他化学品混合。然后,可采用焚烧或交由专业废物处理公司进行处理。处理过程...
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.

![2-Methyl-2-propanyl {3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxetanyl}carbamate structure 2-Methyl-2-propanyl {3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxetanyl}carbamate structure](https://cnstatic.chemtradehub.com/structs/127/1279090-25-3-1b84.webp)
![4-[(2-{2-[2-(2-Aminoethoxy)ethoxy]ethoxy}ethyl)amino]-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione structure 4-[(2-{2-[2-(2-Aminoethoxy)ethoxy]ethoxy}ethyl)amino]-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione structure](https://cnstatic.chemtradehub.com/structs/209/2093416-31-8-3162.webp)

