Non-covalent bonds in group 1 and group 2 elements: the ‘alkalene bond’
文献情報
Arijit Das, E. Arunan
The non-covalent bonds formed by group 1 and group 2 elements were systematically analysed by ab initio calculations at the MP2/aug-cc-pVDZ (for Ca, 6-311++G(2df,p) basis sets were used) level of theory to classify the weak bonds, followed by Atoms in Molecules (AIM) analysis of the ab initio wave functions. It has been established that there is a strong correlation between the electron density at the non-covalent bond critical point (BCP) and the binding energy for each homogeneous sample of complexes. The slopes of the electron density versus binding energy plot have been obtained for group 1 and group 2 donor molecules (Dn–X⋯A, for X = H, D = F/–OH/–SH, for X = Li, Na, D = F/Cl/Br and for X = Be, Mg, and Ca, D = F/Cl/H) with a set of acceptor molecules (A), which includes H2O, NH3, H2S, PH3, HCHO, C2H4, HCN, CO, CH3OH and CH3OCH3. The bonds formed by group 1 (except H-bonds) and group 2 belong to a high slope dominated by electrostatics, with several similarities, leading us to propose a common name, ‘alkalene bond’, for non-covalent bonding in alkali and alkaline earth metals.
関連文献
Engineering ferromagnetism in Ni(OH)2 nanosheets using tunable uniaxial pressure in graphene oxide/reduced graphene oxide
Yuta Shudo, Hikaru Zenno, Masahiro Fukuda, Manabu Nakaya, Nurun Nahar Rabin, Leonard F. Lindoy
DOI: 10.1039/D1CP03387E
Prediction of 2D ferromagnetism and monovalent europium ions in EuBr/graphene heterojunctions
Haoyi Tan, Gianfranco Pacchioni
DOI: 10.1039/D1CP02218K
The enhanced dissociation and associated surface structure of the anesthetic propofol at the water interface: vibrational sum frequency generation study
Biswajit Biswas, Prashant Chandra Singh
DOI: 10.1039/D1CP02838C
Understanding the influence of geometric and electronic structure on the excited state dynamical and photoredox properties of perinone chromophores
Kaylee A. Wells, Jonathan R. Palmer, Sofia Garakyaraghi, Joseph M. Favale, Mary Katharine Valchar, Arnab Chakraborty, Felix N. Castellano
DOI: 10.1039/D1CP03870B
Molecular insights into the urea–choline-O-sulfate interactions in aqueous solution
Srijita Paul, Sandip Paul
DOI: 10.1039/D1CP02821A
Constant pH molecular dynamics of porcine circovirus 2 capsid protein reveals a mechanism for capsid assembly
Shanshan Feng, Dmitry Nerukh, Reza Khayat
DOI: 10.1039/D1CP02874J
Kinetics of IO radicals with ethyl formate and ethyl acetate: a study using cavity ring-down spectroscopy and theoretical methods
Koushik Mondal, Avinash Kumar, B. Rajakumar
DOI: 10.1039/D1CP02615A
Dynamics of nuclear recoil: QM-BOMD simulations of model systems following β-decay
Rasmus Fromsejer, Kurt V. Mikkelsen, Lars Hemmingsen
DOI: 10.1039/D1CP02112E
Development of a coupled geophysical–geothermal scheme for quantification of hydrates in gas hydrate-bearing permafrost sediments
Mehrdad Vasheghani Farahani, Aliakbar Hassanpouryouzband, Jinhai Yang, Bahman Tohidi
DOI: 10.1039/D1CP03086H
First hyperpolarizability of water at the air–vapor interface: a QM/MM study questions standard experimental approximations
Guillaume Le Breton, Oriane Bonhomme, Pierre-François Brevet, Emmanuel Benichou, Claire Loison
DOI: 10.1039/D1CP02258J
こちらもおすすめ
H-Leu-Ser-Lys-Leu-OH trifluoroacetate saltに適用される法規ガイドラインは何ですか?
CAS番号162559-45-7のH-Leu-Ser-Lys-Leu-OH trifluoroacetate saltは、GHS( Chemicals Clas...
Trimethyltin Chlorideの物理化学的性質は何ですか?
CAS番号1066-45-1のトリメチルチリドは、白色結晶性粉末で、分子量は297.77です。この化合物は水にわずかに溶けますが、酢酸、エタノール、ジエチルエー...
ニコール酸化物水和物の主な用途は何ですか?
ニコール酸化物水和物は、主に金属分離、研磨剤、酸化剤、染料製造の原料として利用されます。また、電気化学製品、触媒、分析化学の分野でも広く使用されています。
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際の実験室安全事項は何ですか?
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際は、PPE(防護服、ゴーグル、マスク、手袋)を使用する必要があります。ドラフトチャンバ...
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは安全ですか?
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは一般的に安全とは言えません。取扱いには注意が必要で、直接的な皮膚接触や吸入は避けてください。
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯はどの業界で使用されていますか?
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯は医薬業界、ポリマー業界、センサー業界、半導体業界で使用されています。特に、光触媒や蛍光材料として利用されています...
2,3,5,6-四氯-4-ピリジンスチオールを取り扱う際の実験室安全事項は何ですか?
2,3,5,6-四氯-4-ピリジンスチオールは非常に毒性があり、皮膚や粘膜に刺激を与える可能性があります。取り扱う際には、ゴーグル、ゴム手袋、防塵マスクを着用し...
TG 4-155はどのように合成されますか?
TG 4-155は、2-(2-メチル-1H-インドン-1-イル)エチルアミドと3,4,5-トリメトキシフェノールを反応させ、選択性的に合成できます。一般的には、...
エチルヒドロキシキニリン-6-カルボキシ酸は適用される法規ガイドラインは何ですか?
エチルヒドロキシキニリン-6-カルボキシ酸のCAS番号1261631-01-9は、GHS分類の第2クラスの腐食物質(皮膚に強い腐食性)に分類されます。また、EU...
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-(6-Nitrobenzo[d][1,3]dioxol-5-yl)acrylic acid structure 3-(6-Nitrobenzo[d][1,3]dioxol-5-yl)acrylic acid structure](https://static.chemtradehub.com/structs/631/6315-90-8-6b36.webp)
![3-({2-[(2R,4S)-4-Fluoro-2-methyl-1-pyrrolidinyl]-2-oxoethyl}amino)-3-methyl-1-(1-pyrrolidinyl)-1-butanone structure 3-({2-[(2R,4S)-4-Fluoro-2-methyl-1-pyrrolidinyl]-2-oxoethyl}amino)-3-methyl-1-(1-pyrrolidinyl)-1-butanone structure](https://static.chemtradehub.com/structs/118/1186426-66-3-b2e9.webp)

![1-{2-[(4-Chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole structure 1-{2-[(4-Chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole structure](https://static.chemtradehub.com/structs/613/61318-90-9-6785.webp)
