How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
文献情報
Milan R. Milovanović, Jelena M. Živković, Dragan B. Ninković, Ivana M. Stanković
Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol−1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.
関連文献
Interplay between the spin-selection rule and frontier orbital theory in O2 activation and CO oxidation by single-atom-sized catalysts on TiO2(110)
Xingju Zhao, Jinlei Shi, Yu Jia, Zhengxiao Guo, Jun-Hyung Cho, Zhenyu Zhang
DOI: 10.1039/C6CP03168D
Photodissociation dynamics of dinitrite at 355 nm: initiation of a reactive pathway
Lingxuan Wang, Lily Zu
DOI: 10.1039/C6CP03049A
Ultrafast relaxation dynamics of electronically excited piperidine: ionization signatures of Rydberg/valence evolution
Liv B. Klein, James O. F. Thompson, Stuart W. Crane, Lisa Saalbach, Theis I. Sølling, Martin J. Paterson
DOI: 10.1039/C6CP04494H
Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models
Teobald Kupka, Michal Stachów, Leszek Stobiński, Jakub Kaminský
DOI: 10.1039/C6CP04100K
A robust salt-tolerant superoleophobic aerogel inspired by seaweed for efficient oil–water separation in marine environments
Yuqi Li, Hui Zhang, Jiandong Zhuang, Lihui Chen
DOI: 10.1039/C6CP04284H
Enhanced low-temperature ionic conductivity via different Li+ solvated clusters in organic solvent/ionic liquid mixed electrolytes
Luis Aguilera, Johan Scheers, Aleksandar Matic
DOI: 10.1039/C6CP04766A
Structure-dependent vibrational dynamics of Mg(BH4)2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations
James L. White, Wei Zhou, Vitalie Stavila, Leonard E. Klebanoff, Terrence J. Udovic
DOI: 10.1039/C6CP04469G
The impact of environment and resonance effects on the site of protonation of aminobenzoic acid derivatives
Jongcheol Seo, Stephan Warnke, Sandy Gewinner, Wieland Schöllkopf, Michael T. Bowers, Gert von Helden
DOI: 10.1039/C6CP04941A
Coronene-based metal–organic framework: a theoretical exploration
Chandrima Chakravarty, Bikash Mandal, Pranab Sarkar
DOI: 10.1039/C6CP05495A
The 3D [(Cu2Br2){μ-EtS(CH2)4SEt}]n material: a rare example of a coordination polymer exhibiting triplet–triplet annihilation
Antoine Bonnot, Paul-Ludovic Karsenti, Frank Juvenal, Christopher Golz, Carsten Strohmann, Daniel Fortin, Michael Knorr, Pierre D. Harvey
DOI: 10.1039/C6CP04728A
こちらもおすすめ
2,3-スチオエポキシマドルを取り扱う際の実験室安全事項は何ですか?
取り扱いにはPPE(プロテクティブ・パーソナル・エイド)が必要で、防ぐ手袋と保護眼鏡を着用してください。ドラフトチャンバーの使用を推奨します。漏洩した場合は、適...
BOC-S-3-アミニ-4-(4-メチオキシベンチル)-ブタン酸の代替品はありますか?
この化合物の代替品としては、BOC保護基を有さないアミノ酸やその他の保護基化合物が考えられます。また、メチオキシ基を有しない他の芳香族アミノ酸も代替品として挙げ...
Methyl 2-(chloromethyl)-3-nitrobenzoate(1218910-61-2)の代替品はありますか?
Methyl 2-(chloromethyl)-3-nitrobenzoate(1218910-61-2)の代替品としては、化学組成を変えることで効果を達成する...
(2R)-2-アミノ-N-ベンジル-3-ヒドロキシプロパナミドを含む廃棄物はどのように処理すべきですか?
(2R)-2-アミノ-N-ベンジル-3-ヒドロキシプロパナミドを含む廃棄物は、適切な廃棄物管理ガイドラインに基づき処理する必要があります。まず、廃棄物を適切に収...
6,7-二氢-咪唑並[1,2-a]ピリドイン-8(5h)-酮はどのように合成されますか?
6,7-二氢-咪唑並[1,2-a]ピリドイン-8(5h)-酮は、2-ブロモフェニルアセトインとリン酸ハロゲン化物を反応させることで合成できます。この反応は高温で...
エチル(3R)-3-ピロリジニル酢酸水和塩とは何ですか?
エチル(3R)-3-ピロリジニル酢酸水和塩は、CAS番号1332459-32-1の化合物で、(R)-乙基2-(ピロリジン-3-基)酢酸塩水和塩と呼ばれます。この...
(2S)-{[(2-メチルエチルオキシ]カルボニル}アミノ)[2-(トリアフルオロメチルフェニル]エチカシック酸の物理化学的性質は何ですか?
(2S)-{[(2-メチルエチルオキシ]カルボニル}アミノ)[2-(トリアフルオロメチルフェニル]エチカシック酸のCAS番号は1203454-45-8です。この...
2-ブロモ-1-(2-メチル-2-プロパニル)-4-ニトロベンゼンはどのように保存すればよいですか?
2-ブロモ-1-(2-メチル-2-プロパニル)-4-ニトロベンゼンは、直射日光を避けて暗所で、室温(約15℃〜25℃)、乾燥した場所に保存する必要があります。ま...
1-[(4-硝基フェニル)スルホニル]-1H-1,2,4-三唑の市場動向や研究トレンドはどうですか?
市場動向としては、1-[(4-硝基フェニル)スルホニル]-1H-1,2,4-三唑は主に農業用除草剤や合成化学製品の原料として利用されています。研究トレンドとして...
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.










![(R)-N-[(S)-1-[2-(Diphenylphosphino)phenyl]ethyl]-2-methylpropane-2-sulfinamide structure (R)-N-[(S)-1-[2-(Diphenylphosphino)phenyl]ethyl]-2-methylpropane-2-sulfinamide structure](https://static.chemtradehub.com/structs/159/1595319-98-4-33e7.webp)
![Ethyl 4-[8-chloro(5,5,6,6,7-~2~H_5_)-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene]-1-piperidinecarboxylate structure Ethyl 4-[8-chloro(5,5,6,6,7-~2~H_5_)-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene]-1-piperidinecarboxylate structure](https://static.chemtradehub.com/structs/102/1020719-57-6-37e2.webp)


