Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors
文献情報
Christophe Morell, Alberto Vela, Frédéric Guégan, Henry Chermette
The electrophilicity index, μ2/2η, where μ is the chemical potential and η is the hardness, has been defined by Parr, Von Szentpaly, and Liu (J. Am. Chem. Soc., 1999, 121, 1922) as the lowering in energy of an electronic system during a process in which the chemical potential of the system raises from μ to zero, accepting −μ/η electrons. In this work, it is shown that the electrophilicity index is also a rational choice for measuring nucleophilicity. Indeed, within the grand canonical ensemble, when the chemical potential of a system increases from μ to zero, the system gives away μ/η electrons. During the process, the variation of the grand potential is μ2/2η. Additionally, through the use of a second order Taylor series expansion of the density as a function of the number of electrons, at constant external potential, which depends on the Fukui function and the dual descriptor, the local electrophilicity is defined as the actual variation of the electron density when the system acquires −μ/η electrons, while the local nucleophilicity is similarly defined for the case when the system loses μ/η electrons.
おすすめジャーナル

Polycyclic Aromatic Compounds

Heteroatom Chemistry

Topics in Catalysis

Atomization and Sprays

Critical Reviews in Solid State and Materials Sciences

Main Group Chemistry

Journal of Asian Natural Products Research

Acta Metallurgica Sinica-English Letters

Bioorganic & Medicinal Chemistry Letters

Herald of the Russian Academy of Sciences
関連文献
Switching a molecular shuttle on and off: simple, pH-controlled pseudorotaxanes based on cucurbit[7]uril
Vladimir Sindelar, Serena Silvi, Angel E. Kaifer
DOI: 10.1039/B601959E
High energy density materials from azido cyclophosphazenes
K. Muralidharan, Bamidele A. Omotowa, Brendan Twamley, Crystal Piekarski, Jean′ne M. Shreeve
DOI: 10.1039/B510924H
Organolithium-mediated conversion of β-functionalised aziridines into alkynyl amino alcohols and diamines
Jianhui Huang, Peter O'Brien
DOI: 10.1039/B510920E
Biomimetic approaches to diazonamide A. Direct synthesis of the indole bis-oxazole fragment by oxidation of a TyrValTrpTrp tetrapeptide
Jonathan Sperry
DOI: 10.1039/B604294E
Unusual variations in the incidence of Z′ > 1 in oxo-anion structures
Kirsty M. Anderson, Andres E. Goeta, Kirsty S. B. Hancock, Jonathan W. Steed
DOI: 10.1039/B602492K
Fatigue-resistant photochromic dithienylethenes by controlling the oxidation state
Yong-Chul Jeong, Dae Gyu Park, Eunkyoung Kim, Kwang-Hyun Ahn, Sung Ik Yang
DOI: 10.1039/B600754F
The direct α-zincation of amides, phosphonates and phosphine oxides by H–Zn exchange
Mark L. Hlavinka, Jeffrey F. Greco, John R. Hagadorn
DOI: 10.1039/B509190J
Quinoidal oligoquinoline: a novel quinodimethane exhibiting high electroluminescence efficiency and p-channel field effect charge transport
Christopher J. Tonzola, Jessica M. Hancock, Amit Babel, Samson A. Jenekhe
DOI: 10.1039/B509322H
A catenane consisting of a large ring threaded through both cyclic units of a handcuff-like compound
Julien Frey, Tomáš Kraus, Valérie Heitz, Jean-Pierre Sauvage
DOI: 10.1039/B509745B
Evidence for C–C bond cleavage by H2O2 in a mesoporous CMK-5 type carbon at room temperature
An-Hui Lu, Wen-Cui Li, Nelli Muratova, Bernd Spliethoff, Ferdi Schüth
DOI: 10.1039/B509300G
こちらもおすすめ
S-(甲硅烷基丙基)異硫酰氯を取り扱う際の実験室安全事項は何ですか?
取り扱う際にはPPE(防護具)が必要です。特に手袋と面マスクは必須です。ドラフトチャンバーを使用して漏洩処理を行い、温度は常温、湿度は乾燥状態、容器はガラス容器...
8-硝基-咪唑并[1,2-a]吡啶とは何ですか?
8-硝基-咪唑并[1,2-a]吡啶は、CAS番号52310-46-0の化合物で、8-位に硝基を有する咪唑並みの结构をもつ吡啶の化合物です。この化合物は、酸化還元...
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品はありますか?
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品には、類似構造を持つ化合物や機能性に等しい代替試薬があります。例えば、4-クロロ-5-メトキシピリジン-2-甲...
全氟-1,2-二甲基環己烷を含む廃棄物はどのように処理すべきですか?
全氟-1,2-二甲基環己烷(CAS番号:306-98-9)の廃棄物は、特別な処理が必要です。まず、廃棄物を密閉容器に収集し、適切な防漏容器に保管します。次に、専...
3-(溴甲基)苯乙酸の主な用途は何ですか?
3-(溴甲基)苯乙酸は主に研究用化学薬品として利用され、有機合成や医薬品の開発に用いられます。また、特定の化合物の合成中間体としても使用されることがあります。
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンはどのように保存すればよいですか?
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンは冷暗所で密栓の容器に保存し、直射日光を避けて保管することをお勧めします。温度は常温とし、湿気を...
1-(2-溴-6-甲氧基苯基)乙酮を取り扱う際の実験室安全事項は何ですか?
実験室では、1-(2- Bromo-6-methoxyphenyl)ethanoneを取り扱う際には、ゴーグルや面具、手袋などのPPEを使用することが推奨されま...
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは安全ですか?
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは一般に安全ですが、取扱いには注意が必要です...
4-溴萘-1-甲酸の代替品はありますか?
4-溴萘-1-甲酸は比較的稀な化合物ですが、類似物としては、4-クロロ-1-ナフホリック酸やその他のブロモ置換ナフホリック酸が挙げられます。ただし、これらの代替...
ε-白藜芦醇脱氢二聚体の代替品はありますか?
ε-白藜芦醇脱氢二聚体の代替品としては、ε-白藜芦醇、ポリフェノール類、フラボノイド類が挙げられます。これらは類似の化学構造と生物学的活性を持っています。ただし...
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.


![Sodium 3-[(E)-(4-anilinophenyl)diazenyl]benzenesulfonate structure Sodium 3-[(E)-(4-anilinophenyl)diazenyl]benzenesulfonate structure](https://static.chemtradehub.com/structs/587/587-98-4-035f.webp)
![(1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure (1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure](https://static.chemtradehub.com/structs/761/761423-87-4-dbeb.webp)
