Neutral noble gas compounds exhibiting a Xe–Xe bond: structure, stability and bonding situation

文献信息

发布日期 2012-05-10
DOI 10.1039/C2CP41244F
影响因子 3.676
作者

Israel Fernández, Gernot Frenking


查看原文

摘要

The structure and stability towards decomposition of eight novel noble gas compounds having a Xe–Xe bond, which have not been experimentally observed so far, have been studied computationally. In addition, the nature of the Xe–Xe interaction has been analysed by a combination of the most popular methods to study the bonding situation of molecules, i.e. Natural Bond Orbital, Atom in Molecules and Energy Decomposition Analysis methods. Two related series of compounds have been considered: HXeXeX (X = F to I) and RXeXeR′ (R = halogen atom). Our calculations indicate that the replacement of the fluorine atom by a heavier group 17 congener in the HXeXeX series leads to a less stable compound, thus making more difficult its experimental observation. The same effect occurs in the RXeXeR′ series, but these species are more kinetically protected against the decomposition reaction and therefore, their experimental detection is more likely.

相关文献

Effect of Ca2+ codoping on the Eu2+ luminescence properties in the Sr2Si5N8 host lattice: a theoretical approach

Claudio Bulloni, Amador García-Fuente, Werner Urland, Claude Daul

2015-09-07 Paper

DOI: 10.1039/C5CP02915E

The fracture behaviors of monolayer phosphorene with grain boundaries under tension: a molecular dynamics study

Chong Qiao, Aihua Wang, Jinping Zhang, Songyou Wang, Wan-Sheng Su, Yu Jia

2016-06-30 Paper

DOI: 10.1039/C6CP03655D

Quantum mechanical study of the β- and δ-lyase reactions during the base excision repair process: application to FPG

Shahin Sowlati-Hashjin, Stacey D. Wetmore

2015-09-02 Paper

DOI: 10.1039/C5CP04250J

The oxidation of copper catalysts during ethylene epoxidation

M. T. Greiner, T. E. Jones, B. E. Johnson, T. C. R. Rocha, Z. J. Wang, M. Armbrüster, M. Willinger, A. Knop-Gericke, R. Schlögl

2015-08-28 Paper

DOI: 10.1039/C5CP03722K

Nonadiabatic dynamics of floppy hydrogen bonded complexes: the case of the ionized ammonia dimer

Jan Chalabala, Petr Slavíček

2016-06-29 Paper

DOI: 10.1039/C6CP02714H

Strong solvent dependence of linear and non-linear optical properties of donor–acceptor type pyrrolo[3,2-b]pyrroles

Rafał Orłowski, Marzena Banasiewicz, Guillaume Clermont, Frédéric Castet, Rashid Nazir, Mireille Blanchard-Desce, Daniel T. Gryko

2015-07-08 Paper

DOI: 10.1039/C5CP03523F

您可能还喜欢

化合物问答

如何储存8-溴-4-羟基-6-(三氟甲氧基)喹啉-3-羧酸乙酯(CAS号:1072944-81-0)?

8-溴-4-羟基-6-(三氟甲氧基)喹啉-3-羧酸乙酯应储存在阴凉、干燥的地方,避免光照和高温。建议使用密封容器进行储存,以防止水分和空气的影响。

1072944-81-0Ethyl 8-bromo-4-hydr...
化合物问答

2,2-二(2-呋喃基)丙烷(CAS号:17920-88-6)的市场或研究趋势如何?

2,2-二(2-呋喃基)丙烷的研究趋势主要集中在新型材料的开发和应用,如高分子材料、有机光电材料等。市场趋势方面,随着环保要求的提高和新材料的应用,该化合物的需...

17920-88-62,2'-(2,2-Propanediy...
化合物问答

如何处理含有螺[呋喃并[3,4-b]吡啶-5(7H),4'-哌啶]-7-酮盐酸盐(CAS号:475152-31-9)的废料?

对于含有螺[呋喃并[3,4-b]吡啶-5(7H),4'-哌啶]-7-酮盐酸盐的废料,应首先进行分类和分离,以减少危险物质的数量。随后,可以考虑通过化学氧化、生物...

475152-31-97H-Spiro[furo[3,4-b]...
化合物问答

Cinnamyl 3-aminobut-2-enoate(CAS号:113898-97-8)安全吗?

Cinnamyl 3-氨基丁-2-烯酸在接触皮肤和眼睛时可能会引起刺激。应避免吸入其粉尘和烟雾。操作时应穿戴适当的个人防护装备,如手套、护目镜和实验室外套。

113898-97-8Cinnamyl 3-aminobut-...
化合物问答

反式-2-十二碳烯二酸(CAS号:6402-36-4)的市场或研究趋势如何?

反式-2-十二碳烯二酸在医药、材料科学等领域有一定的应用,但其市场相对较小。近年来,由于环保意识的提升,对环境友好型化学品的需求增加,研究倾向于开发更绿色的合成...

6402-36-4Traumatic Acid
化合物问答

什么是(9ci)-1H-苯并咪唑-5-乙酸(CAS号:473895-86-2)?

(9ci)-1H-苯并咪唑-5-乙酸是一种含氮杂环化合物,其化学结构为1H-苯并咪唑-5-乙酸。该化合物具有特定的分子式C8H7NO2,属于有机酸类化合物。

473895-86-21H-Benzimidazol-5-yl...
化合物问答

酞菁蓝(CAS号:147-14-8)的主要用途是什么?

酞菁蓝主要用作颜料和染料,广泛应用于塑料、油墨、涂料、纺织品及橡胶工业中。它也用于光敏材料,如太阳能电池和光刻胶。在医疗领域,酞菁蓝因其光敏特性被用于某些光动力...

147-14-8Copper(2+) phthalocy...
化合物问答

5-甲基-1,2,3,4-四氢异喹啉(CAS号:123593-99-7)安全吗?

5-甲基-1,2,3,4-四氢异喹啉在使用和储存时需要谨慎处理。它具有一定的毒性,应避免吸入其蒸气或直接接触皮肤和眼睛。操作此化合物时,建议佩戴防护眼镜、实验服...

123593-99-75-Methyl-1,2,3,4-tet...
化合物问答

如何处理含有3',4',5'-三甲氧基苯乙酮(CAS号:1136-86-3)的废料?

含有3',4',5'-三甲氧基苯乙酮的废液应首先确保其是否为危险废物,根据当地法规确定处理方法。通常,这类有机废液可以采用中和反应降低其pH值,然后通过蒸馏或萃...

1136-86-31-(3,4,5-Trimethoxyp...
化合物问答

如何储存KI-7(CAS号:1489263-00-4)?

KI-7应储存在通风良好的干燥环境中,避免光照和高温。建议使用密封容器储存,并保持在阴凉处。储存温度应控制在室温范围内,一般建议不超过25°C。避免与氧化剂接触...

1489263-00-42-(1-Benzyl-1H-indol...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

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.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。