Role of ligands in the stability of BnXn and CBn−1Xn (n = 5–10; X = H, F, CN) and their potential as building blocks of electrolytes in lithium ion batteries
文献情報
Jian Zhou, Hong Fang, Puru Jena
Stabilizing small multiply charged negative ions in the gas phase has been of considerable interest in recent years. B12H122− is one of the most well-known dianions which is stable against auto-detachment of its second electron in the gas phase by 0.9 eV, whereas BnHn2− with n < 12 is unstable. Using density functional theory, we have examined systematically the role of ligands in stabilizing smaller mono- and di-anions of BnXn and CBn−1Xn (n = 5–10; X = H, F, CN). We show that the stability of the negative ions of these complexes increases with the electron affinity of the ligand and Bn(CN)n2− can even be stable against electron emission for n ≥ 5. We also show that CBn−1(CN)n2− is stable against electron emission for n ≥ 8, even though these moieties contain one electron more than needed to satisfy the Wade–Mingos rule. We have examined the potential of these stable negative ions as building blocks of electrolytes in Li-ion batteries. By calculating the binding energies between the CBn−1Xn1−,2− and Li+, we find that some of these clusters may even outperform CB11H12− as electrolytes in metal-ion batteries.
関連文献
Optical leaky waveguide biosensors for the detection of organophosphorus pesticides
M. Zourob, A. Simonian, J. Wild, S. Mohr, Xudong Fan, I. Abdulhalim, N. J. Goddard
DOI: 10.1039/B612871H
Rapid cell mapping using nanoparticles and SERRS
Robert J. Stokes, Fiona McKenzie, Emma McFarlane, Alastair Ricketts, Laurence Tetley, Karen Faulds, James Alexander, Duncan Graham
DOI: 10.1039/B815117B
Transition metal ions and neurotransmitters: coordination chemistry and implications for neurodegeneration
Jeasang Yoo, Jiyeon Han, Mi Hee Lim
DOI: 10.1039/D3CB00052D
Development of ultra-high affinity bivalent ligands targeting the polo-like kinase 1‡
David Hymel, Buyong Ma, Hirokazu Tamamura, Ruth Nussinov, Terrence R. Burke, Jr.
DOI: 10.1039/D2CB00153E
Mutant polymerases capable of 2′ fluoro-modified nucleic acid synthesis and amplification with improved accuracy
Trevor A. Christensen, Kristi Y. Lee, Simone Z. P. Gottlieb, Mikayla B. Carrier, Aaron M. Leconte
DOI: 10.1039/D2CB00064D
Correction: Radiolabeling and in vivo evaluation of lanmodulin with biomedically relevant lanthanide isotopes
Kirsten E. Martin, Joseph A. Mattocks, Dariusz Śmiłowicz, Jennifer N. Whetter, Joseph A. Cotruvo, Jr, Eszter Boros
DOI: 10.1039/D3CB90017G
Evaluation of monolithic and sub 2 µm particle packed columns for the rapid screening for illicit drugs—application to the determination of drug contamination on Irish euro banknotes
Jonathan Bones, Mirek Macka, Brett Paull
DOI: 10.1039/B615669J
The phytase RipBL1 enables the assignment of a specific inositol phosphate isomer as a structural component of human kidney stones
Guizhen Liu, Esther Riemer, Robin Schneider, Daniela Cabuzu, Olivier Bonny, Carsten A. Wagner, Danye Qiu, Adolfo Saiardi, Annett Strauss, Thomas Lahaye, Gabriel Schaaf, Thomas Knoll, Jan P. Jessen, Henning J. Jessen
DOI: 10.1039/D2CB00235C
An electrochemical immunosensor based on antibody–nanowire conjugates
Georgios Pampalakis
DOI: 10.1039/B819878K
こちらもおすすめ
1-{3-[5-(エチルカルボンイル)-2,4-ジメチル-1H-ピロロール-3-基]プロパニル}ピペリジン-4-カルボン酸について、適用される法規ガイドラインは何ですか?
この化合物はCAS番号1142209-81-1であり、GHS分類では corrosive (腐食性物質) と classified (分類物質) として指定され...
2,2-二氟-1,3-ベンゾジオキサン-5-カルボキシlic酸とは何ですか?
2,2-二氟-1,3-ベンゾジオキサン-5-カルボキシlic酸は、CAS番号656-46-2の化合物で、化学式はC8H4F2O4です。この化合物は白色の結晶性粉...
8-氯-4-色原酮の代替品はありますか?
8-氯-4-色原酮(CAS番号: 49701-11-3)の代替品には、他の色原酮類似物や、構造が似ている化合物があります。例えば、8-メチル-4-色原酮や、他の...
エチル6,6-ジメチル-4,5,6,7-テトラヒドロ-1H-インドアゼー-3-カルボキシレートとは何ですか?
エチル6,6-ジメチル-4,5,6,7-テトラヒドロ-1H-インドアゼー-3-カルボキシレートは、CAS番号1233243-56-5を有する化合物です。これは有...
4-叔丁基-6-氯-嘧啶に適用される法規ガイドラインは何ですか?
4-叔丁基-6-氯-嘧啶はCAS番号3435-24-3で、GHS分類では毒性物質とみなし、GHSの危険性分類が適用されます。REACH規則では登録が必要で、Eu...
維库溴铵杂质Bはどのように合成されますか?
維库溴铵杂质Bは、アンドロステンデンから始まり、一連の合成反応、包括的な選択性と高い収率で合成されます。具体的には、ブロミド化、酸化、ジマーゼ反応、アミド化など...
2-(4-氟苄基)-吡咯烷の物理化学的性質は何ですか?
CAS番号350017-04-8の2-(4-氟苄基)-吡咯烷は、結晶性の白色粉末です。分子量は199.17 g/molで、水に溶けにくいです。化学反応では比較的...
3-喹啉甲醛(2-チロール-8-エチル)は安全ですか?
3-喹啉甲醛(2-チロール-8-エチル)は一定の毒性を持つため、取扱には注意が必要です。使用する際は適切な防護具を着用し、密閉容器で保管・搬送し、直接的な接触を...
エチル3-(ヒドロキシメチル)-1H-ピロール-2-カルボキシレートはどのように保存すればよいですか?
エチル3-(ヒドロキシメチル)-1H-ピロール-2-カルボキシレートは、室温(25℃)以下で保存し、直射日光を避け、乾燥した環境で保管することが推奨されます。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.











![3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure 3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure](https://static.chemtradehub.com/structs/773/77359-11-6-0d04.webp)


