Quantum chemistry study of the oxidation-induced stability and decomposition of propylene carbonate-containing complexes
文献情報
Yating Wang, Oleg Borodin, Wenna Huang
Oxidation-induced decomposition reactions of the representative complexes of propylene carbonate (PC)-based electrolytes were investigated using density functional theory (DFT) and a composite G4MP2 method. The cluster-continuum approach was used, where the oxidized PCn cluster was surrounded by the implicit solvent modeled via a polarized continuum model (PCM). The oxidative stability of the PCn (n = 2, 3, and 4) complexes was found to be around 5.4–5.5 V vs. Li+/Li, which is not only lower than the stability of an isolated PC but also lower than the stability of the PC–PF6−, PC–BF4− or PC–ClO4− complexes surrounded by the implicit solvent. The oxidation-induced decomposition reactions were studied. The decomposition products of the oxidized PC2 contained CO2, acetone, propanal, propene, and carboxylic acid in agreement with the previous experimental studies.
関連文献
Influence of Zn on the photoluminescence of colloidal (AgIn)xZn2(1−x)S2 nanocrystals
Dharmendar Kumar Sharma, Shuzo Hirata, Lukasz Bujak, Vasudevanpillai Biju, Tatsuya Kameyama, Marino Kishi, Tsukasa Torimoto, Martin Vacha
DOI: 10.1039/C6CP07550A
Modeling the abnormally slow infiltration rate in mesoporous films
Claudio L. A. Berli, Magalí Mercuri, Martín G. Bellino
DOI: 10.1039/C6CP06602J
Vibrational frequencies and spectroscopic constants of three, stable noble gas molecules: NeCCH+, ArCCH+, and ArCN+
Carlie M. Novak, Ryan C. Fortenberry
DOI: 10.1039/C6CP08140A
Mechanistic insights into CO2 reduction on Cu/Mo-loaded two-dimensional g-C3N4(001)
Penghui Li, Fang Wang, Shiqian Wei, Xinyu Li
DOI: 10.1039/C6CP08409E
Comparative study of the intermolecular dynamics of imidazolium-based ionic liquids with linear and branched alkyl chains: OHD-RIKES measurements
Lianjie Xue, Fehmi Bardak, George Tamas, Edward L. Quitevis
DOI: 10.1039/C6CP08263G
On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2
Florent Réal, Paweł Tecmer, André Severo Pereira Gomes, Örs Legeza, Paul W. Ayers, Valérie Vallet
DOI: 10.1039/C6CP05429C
A theoretical study of the potential energy surfaces for the double proton transfer reaction of model DNA base pairs
Chaozheng Li, Yonggang Yang, Donglin Li, Yufang Liu
DOI: 10.1039/C6CP07716A
Investigations on Zr incorporation into Li3V2(PO4)3/C cathode materials for lithium ion batteries
Hua-Bin Sun, Ying-Xian Zhou, Lu-Lu Zhang, Xue-Lin Yang, Xing-Zhong Cao, Hanu Arave, Hui Fang, Gan Liang
DOI: 10.1039/C6CP07760A
The decomposition of benzenesulfonyl azide: a matrix isolation and computational study
Guohai Deng, Xuelin Dong, Qifan Liu, Dingqing Li, Hongmin Li, Qiao Sun, Xiaoqing Zeng
DOI: 10.1039/C6CP08125H
Graphene-modulated photo-absorption in adsorbed azobenzene monolayers
DOI: 10.1039/C6CP06939H
こちらもおすすめ
オステニ二甲磺酸塩に適用される法規ガイドラインは何ですか?
オステニ二甲磺酸塩は、GHS分類に基づき corrosive 物質として分類されます。REACH規則では、該当物質の登録が要求される可能性があります。また、FD...
環丁基肼盐酸盐は安全ですか?
環丁基肼盐酸盐は毒性があり、吸入や皮膚接触は有害です。使用時の安全対策として、密閉システムを使用し、適切な排気設備を備えた場所で作業することが推奨されます。
N-(4-パリドン基ソニルフェニル)硫代イソシアネートを取り扱う際の実験室安全事項は何ですか?
N-(4-パリドン基ソニルフェニル)硫代イソシアネートは高毒性で、皮膚や吸入による毒性があります。取り扱う際は防毒マスク、保護用手袋、保護眼鏡などのPPEを着用...
5-ヒドロキシ-1,3-ジヒドロ-2H-インドン-2-酮の物理化学的性質は何ですか?
CAS番号3416-18-0の5-ヒドロキシ-1,3-ジヒドロ-2H-インドン-2-酮は、結晶性の白色粉末です。分子量は228.25であり、 aqueous m...
O-苄基-D-丝氨醇はどのように合成されますか?
O-苄基-D-丝氨醇は、D-アミノ酸とベンゼン環の経由で合成されます。触媒としてジメチルアミノピリジンが使用され、選択性は高いです。一般的な収率は約90%です。
ナトリウム3-ヒドロキシbutano酸とは何ですか?
ナトリウム3-ヒドロキシbutano酸は、CAS番号13613-65-5で登録されている化合物です。この化合物は、(3R)-3-ヒドロキシbutano酸とナトリ...
1-(二苯甲基)-4-甲基ベンゼンの物理化学的性質は何ですか?
CAS番号603-37-2の1-(二苯甲基)-4-甲基ベンゼンは、結晶性の固体で、分子量は244.28であり、水中的には微溶です。この化合物は有機反応において中...
ネアミン塩酸塩の物理化学的性質は何ですか?
ネアミン塩酸塩の分子量は321.19であり、結晶性の白色粉末です。この化合物は水に溶けやすく、pHが低くなると不溶性になります。反応活性は高く、水溶液中の酸化還...
偶氮二甲酰二哌啶の主な用途は何ですか?
偶氮二甲酰二哌啶は、医薬品、染料、高 Então 剤、触媒、溶媒、量論試薬など、様々な分野で使用されています。特に、高 Enough 反応において、グリコール酸...
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.












![4,10-Dihydroxy-3H-pyrano[3,4,5-kl]xanthen-3-one structure 4,10-Dihydroxy-3H-pyrano[3,4,5-kl]xanthen-3-one structure](https://static.chemtradehub.com/structs/125/1259330-61-4-de48.webp)

