Revisiting the bonding of the pentagonal-pyramidal C6H62+ and C6(CH3)62+ dications
文献情報
Luis E. Seijas, Rafael Almeida, Luis Rincón, Cesar Zambrano, Vladimir Rodríguez, Gabriel Merino
This work delves into the bonding nature of the pentagonal-pyramidal benzene and hexamethylbenzene dications, C6R62+ (R = H and CH3), which contain a hexacoordinate carbon. The study employs a range of methodologies to analyze a series of scalar fields, including electron density, electron localization function, local momentum representation, and the evaluation of the Coulomb hole through information theory-derived functions. The findings unveil that electron density undergoes transfer from the pentagonal ring to the apical group. As a result, the base of the complex accumulates the positive charge. Moreover, an extended electron density domain emerges between the carbon pentagon and the apical carbon atom. This phenomenon is related to the molecular orbitals with a dipolar character aligned with the principal axis of the molecule. The results also indicate an electron density polarization towards the apical carbon, coupled with an exclusion of electron density surrounding both the apical carbon and the lower portion of the pentagonal ring. These provide valuable insights into the complex bonding nature of hexacoordinate carbon and its implications for organic chemistry.
関連文献
The hydrogen evolution reaction and hydrogenoxidation reaction on thin film PdAu alloy surfaces
Faisal A. Al-Odail, Alexandros Anastasopoulos, Brian E. Hayden
DOI: 10.1039/B924656H
On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT+Disp methods for the interaction energies of endohedral complexes of the C60fullerene with a rare gas atom
Andreas Hesselmann, Tatiana Korona
DOI: 10.1039/C0CP00968G
The role of low-coordinate oxygen on Co3O4(110) in catalyticCO oxidation
De-en Jiang
DOI: 10.1039/C0CP01138J
Ion association and solvation behavior of tetraalkylammonium iodides in binary mixtures of dichloromethane + N,N-dimethylformamide probed by a conductometric study
Arijit Bhattacharjee, Mahendra Nath Roy
DOI: 10.1039/C0CP00532K
Gas-phase isolation of diethyl guanosine 5′-monophosphate and its conformational assignment
Hiroya Asami, Masaki Tsukamoto, Yoshihiro Hayakawa, Hiroyuki Saigusa
DOI: 10.1039/C0CP01105C
The molecular mechanism of dual emission in terpyridine transition metal complexes—ultrafast investigations of photoinduced dynamics
Ronald Siebert
DOI: 10.1039/C0CP01134G
Structure and stability of aluminium doped lithiumclusters (LinAl0/+, n = 1–8): a case of the phenomenological shell model
Truong Ba Tai, Pham Vu Nhat
DOI: 10.1039/C003401K
Molecular dynamics simulation of surface segregation in a (110) B2-NiAl thin film
Elena V. Levchenko, Alexander V. Evteev, Rafal Kozubski, Irina V. Belova, Graeme E. Murch
DOI: 10.1039/C0CP00376J
Chiral recognition between 1-(4-fluorophenyl)ethanol and 2-butanol: higher binding energy of homochiral complexes in the gas phase
Alessandra Paladini, Alessandra Ciavardini, Annarita Casavola, Daniele Catone, Mauro Satta, Hans Dieter Barth, Anna Giardini, Maurizio Speranza, Susanna Piccirillo
DOI: 10.1039/C0CP01401J
Dissociative recombination of the acetaldehyde cation, CH3CHO+
Mathias Hamberg, Vitali Zhaunerchyk, Magdalena Kaminska, Richard D. Thomas, Sebastian Trippel, Iryna Kashperka, Magnus af Ugglas, Catherine Walsh, Roland Wester, Jacek Semaniak, Mats Larsson, Wolf D. Geppert
DOI: 10.1039/C003857A
こちらもおすすめ
6-苄基-6,7-二氢-5H-吡咯并3,4-b吡啶とは何ですか?
6-苄基-6,7-二氢-5H-吡咯并3,4-b吡啶は、CAS番号109966-30-5の化合物です。これは、6-ベンジル基を持つ6,7-二氢-5H-吡咯並みの化...
半硫酸奎宁单水水合物はどのように保存すればよいですか?
半硫酸奎宁单水水合物は、乾燥した涼しい場所に保管し、直射日光や湿気を避ける必要があります。保存温度は常温(15〜25℃)が適切で、湿度は40%以下を維持すること...
D-核糖-5-リン酸二ナトリウムとは何ですか?
D-核糖-5-リン酸二ナトリウムは、CAS番号18265-46-8を有する化合物で、D-核糖の5位付加部位にリン酸基が結合した化合物です。この化合物は、水溶性で...
3-乙酰基-4-羟基喹啉-2(1H)-酮はどのように合成されますか?
3-乙酰基-4-羟基喹啉-2(1H)-酮は、ハイドロキノンと酢酸アセトイルアミドのアミド化反応により合成されます。この反応は塩基触媒を用いて行われ、選択性は良好...
5-溴-4-甲基-1H-吲唑とは何ですか?
5-溴-4-甲基-1H-吲唑は、CAS番号1082041-34-6の化学物質で、化学式はC10H9BrNです。この化合物は淡黄色の結晶性粉末で、吸湿性があります...
3-(4メトキシフェニル)オキテナン-3カーボイル酸の代替品はありますか?
3-(4メトキシフェニル)オキテナン-3カーボイル酸の代替品は、その用途により異なりますが、例えば4-(メトキシフェニル)オキテナン-3カーボイル酸や、他のオキ...
3-イリドオキシピロロ[2,3-b]ピリジン-5-カルボキシlic酸は安全ですか?
3-イリドオキシピロロ[2,3-b]ピリジン-5-カルボキシlic酸は危険な化合物ではありませんが、適切な手袋や保護眼鏡の使用を推奨します。誤って摂取または接触...
3-氟-4- iodobenolを取り扱う際の実験室安全事項は何ですか?
3-氟-4- iodobenolは可燃性を有し、強力な反応性を持つため、取り扱いには注意が必要です。PPE(個人保護具)の着用、ドラフトチャンバーの使用、漏洩時...
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.














![5-Bromo-3-isopropyl-1H-pyrrolo[2,3-b]pyridine structure 5-Bromo-3-isopropyl-1H-pyrrolo[2,3-b]pyridine structure](https://static.chemtradehub.com/structs/125/1256819-54-1-8620.webp)