Abinitio calculations and matrix infrared spectra of the nitrous acid complexes with HF and HCl
文献信息
Theoretical studies of the structure and spectral characteristics of the complexes formed by trans- and cis-HONO isomers with hydrogen fluoride and hydrogen chloride were carried out on the electron correlation level with the 6-311++G(2d,2p) basis set. The calculations demonstrate formation of three stable complexes between trans-HONO isomer and HX and five stable complexes between cis-HONO isomer and HX. In the most stable HX···trans-HONO, HX···cis-HONO complexes the HX subunit acts as a proton donor and interacts with an oxygen atom of the OH group which is a proton acceptor. The complexes predicted to be the most stable ones were identified and characterized in argon matrices. Six and five perturbed HONO vibrations of trans-HONO isomer were identified, respectively, for HF···trans-HONO and HCl···trans-HONO complexes whereas two perturbed vibrations of cis-HONO isomer were identified for HF···cis-HONO and HCl···cis-HONO complexes.
相关文献
Bombardment induced ion transport – Part III: Experimental potassium ion conductivities in poly(para-xylylene)
S. Schulze, M. Schäfer, A. Greiner, K.-M. Weitzel
DOI: 10.1039/C2CP43144K
Cage lifetimes of ionic liquids as studied by the magnetic field effect probe
Tomohide Okada, Tomoaki Yago, Tadashi Takamasu, Masanobu Wakasa
DOI: 10.1039/C2CP23747D
The relevance of interfaces for oxide ion transport in yttria stabilized zirconia (YSZ) thin films
Matthias Gerstl, Gernot Friedbacher, Frank Kubel, Herbert Hutter, Jürgen Fleig
DOI: 10.1039/C2CP42347B
Interactions in different domains of truxenone supramolecular assembly on Au(111)
Fengyun Chen, Zhenpeng Hu, Yongfei Ji, Aidi Zhao, Bing Wang, Jinlong Yang, J. G. Hou
DOI: 10.1039/C2CP23190E
Understanding the different activities of highly promiscuous MbtI by computational methods
Silvia Ferrer, Sergio Martí, Vicent Moliner, Iñaki Tuñón, Juan Bertrán
DOI: 10.1039/C2CP23149B
Effective reinforcement of electrical conductivity and strength of carbon nanotube fibers by silver-paste-liquid infiltration processing
X. H. Zhong, R. Wang, Y. Y. Wen
DOI: 10.1039/C3CP44085K
Directed electron transfer in Langmuir–Schäfer layers of porphyrin–fullerene and phthalocyanine–fullerene dyads in inverted organic solar cells
A. Tolkki, K. Kaunisto, A. Efimov, H. Kivistö, L. Storbacka, R. Savikoski, K. Huttunen, S. Lehtimäki, H. Lemmetyinen
DOI: 10.1039/C2CP24022J
Method/basis set dependence of NICS values among metallic nano-clusters and hydrocarbons
Zahra Badri, Cina Foroutan-Nejad, Parviz Rashidi-Ranjbar
DOI: 10.1039/C2CP23205G
Visualization of clusters in polymer electrolyte membranes by electron microscopy
Sergey Yakovlev, Kenneth H. Downing
DOI: 10.1039/C2CP42969A
Possible presence of hydrophilic SO3H nanoclusters on the surface of dry ultrathin Nafion® films: a positron annihilation study
Hamdy F. M. Mohamed, S. Kuroda, Y. Kobayashi, N. Oshima, R. Suzuki
DOI: 10.1039/C2CP43727A
您可能还喜欢
2-(甲基磺酰基)嘧啶-5-胺(CAS号:56621-92-2)适用哪些法规指南?
该化合物适用的法规指南包括GHS(全球化学品统一分类和标签制度)分类为特定目标器官毒性-单次接触类别3;根据欧盟REACH法规,该化合物需要进行注册和评估;在美...
在合成中是否有4-(4-氯苯基)-1H-咪唑(CAS号:35512-29-9)的替代品?
在合成中,可以考虑使用一些类似的化合物作为4-(4-氯苯基)-1H-咪唑的替代品,如4-(4-溴苯基)-1H-咪唑或4-(4-甲氧基苯基)-1H-咪唑。这些化合...
什么是N~2~-甲基丙氨酸酰胺(CAS号:32012-16-1)?
N~2~-甲基丙氨酸酰胺是一种有机化合物,其化学名为2-(Methylamino)propanamide。它是一种酰胺类化合物,分子式为C4H10N2O,相对分...
如何处理含有N-苄基-3-氨基氧杂环丁烷草酸盐(CAS号:1956341-96-0)的废料?
处理含有N-苄基-3-氨基氧杂环丁烷草酸盐(CAS号:1956341-96-0)的废料时,应首先确保遵循相关法规要求,如GHS和REACH等。通常,废液应先进行...
4-bromo-2-chloro-6-methylbenzoic acid(CAS号:877149-07-0)的物理化学性质是什么?
4-溴-2-氯-6-甲基苯甲酸是一种固体化合物,具有较高的熔点和较低的沸点。它的分子量为261.03 g/mol。该化合物在水中几乎不溶,在有机溶剂中溶解度适中...
2-[(2,5-二氯-4-嘧啶)氨基]-N-甲基苯甲酰胺(CAS号:761440-08-8)通常如何合成?
该化合物通常通过缩合反应合成,典型的方法是将2,5-二氯嘧啶与N-甲基苯甲酰胺在碱性条件下进行偶联反应。常用的碱包括NaH、LDA等强碱。该合成路线具有较高的选...
在合成中是否有3,5-二溴-4-甲基苯胺(CAS号:13194-73-5)的替代品?
3,5-二溴-4-甲基苯胺在某些合成路线中可能没有直接替代品。然而,在某些应用场景下,可以考虑使用其他类似结构的化合物如3,5-二溴-4-硝基苯胺或3,5-二碘...
2-氯喹啉-4-羧酸甲酯(CAS号:62482-26-2)的主要用途是什么?
2-氯喹啉-4-羧酸甲酯主要用于有机合成和药物合成领域,作为中间体或原料。它在合成某些药物和染料时具有重要作用。此外,该化合物还可能用于某些特定的化学研究中。
i>]吡啶(CAS号:474708-88-8)安全吗?
6-溴-8-氯咪唑[1,2-a]吡啶在操作过程中需要谨慎以确保安全。该化合物具有一定的毒性,吸入其蒸气或粉尘可能导致呼吸道刺激。处理时应佩戴适当的防护装备,如手...
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.












![O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine structure O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine structure](https://cnstatic.chemtradehub.com/structs/198/198561-81-8-a56e.webp)

![2,4,5-Trichloro-7H-pyrrolo[2,3-d]pyrimidine structure 2,4,5-Trichloro-7H-pyrrolo[2,3-d]pyrimidine structure](https://cnstatic.chemtradehub.com/structs/105/1053228-28-6-fba3.webp)