Theoretical prediction of new noble-gas molecules FNgBNR (Ng = Ar, Kr, and Xe; R = H, CH3, CCH, CHCH2, F, and OH)
文献情報
Jien-Lian Chen, Chang-Yu Yang, Hsiao-Jing Lin, Wei-Ping Hu
We have computationally predicted a new class of stable noble-gas molecules FNgBNR (Ng = Ar, Kr, Xe; R = H, CH3, CCH, CHCH2, F, and OH). The FNgBNR were found to have compact structures with F–Ng bond lengths of 1.9–2.2 Å and Ng–B bond lengths of ∼1.8 Å. The endoergic three-body dissociation energies of FNgBNH to F + Ng + BNH were calculated to be 12.8, 31.7, and 63.9 kcal mol−1, for Ng = Ar, Kr, and Xe, respectively at the CCSD(T)/CBS level. The energy barriers of the exoergic two-body dissociation to Ng + FBNH were calculated to be 16.1, 24.0, and 33.2 kcal mol−1 for Ng = Ar, Kr, and Xe, respectively. Our results showed that the dissociation energetics is relatively insensitive to the identities of the terminal R groups. The current study suggested that a wide variety of noble-gas containing molecules with different types of R groups can be thermally stable at low temperature, and the number of potentially stable noble-gas containing molecules would thus increase very significantly. It is expected some of the FNgBNR molecules could be identified in future experiments under cryogenic conditions in noble-gas matrices or in the gas phase.
関連文献
Unraveling the molecular conformations of a single ruthenium complex adsorbed on the Ag(111) surface by calculations
Youness Benjalal, Jacques Bonvoisin, Xavier Bouju
DOI: 10.1039/C9CP01244C
Surface termination of MgB2 unveiled by a combination of adsorption experiments and theoretical calculations
Barbora Prudilová, Eva Otyepková, Jindřich Fanfrlík, Drahomír Hnyk, Josef Holub, Martin Petr, Jan Filip, Klára Čépe, Petr Lazar, Michal Otyepka
DOI: 10.1039/C9CP00771G
Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I
Carl-Mikael Suomivuori, Heike Fliegl, Evgeni B. Starikov, T. Silviu Balaban, Ville R. I. Kaila
DOI: 10.1039/C9CP00616H
Strain-induced indirect-to-direct bandgap transition in an np-type LaAlO3/SrTiO3(110) superlattice
L. Wang, W. Pan, W. X. Hu, D. Y. Sun
DOI: 10.1039/C8CP07761D
Tuning of the surface plasmon resonance of aluminum nanoshell near-infrared regimes
Parthasarathi, P. Senthil Kumar, R. P. Sharma
DOI: 10.1039/C9CP01115C
Identification of the Criegee intermediate reaction network in ethylene ozonolysis: impact on energy conversion strategies and atmospheric chemistry
Aric C. Rousso, Nils Hansen, Ahren W. Jasper, Yiguang Ju
DOI: 10.1039/C9CP00473D
Studies of competing evaporation rates of multiple volatile components from a single binary-component aerosol droplet
F. K. A. Gregson, M. Ordoubadi, R. E. H. Miles, A. E. Haddrell, D. Barona, D. Lewis, T. Church, R. Vehring, J. P. Reid
DOI: 10.1039/C9CP01158G
The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations
Vaishali Arunachalam, Anil Kumar Tummanapelli, Sukumaran Vasudevan
DOI: 10.1039/C9CP00761J
Ultrafast imaging of laser-controlled non-adiabatic dynamics in NO2 from time-resolved photoelectron emission
Jesús González-Vázquez, Zdeněk Mašín, Danilo S. Brambila, Alex G. Harvey, Felipe Morales
DOI: 10.1039/C9CP00649D
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
掲載誌
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.










![Imidazo[1,5-a]pyrazine structure Imidazo[1,5-a]pyrazine structure](https://static.chemtradehub.com/structs/274/274-49-7-d749.webp)

![4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione structure 4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione structure](https://static.chemtradehub.com/structs/110/1104546-89-5-a600.webp)

