Maximum bonding fragment orbitals for deciphering complex chemical interactions
文献情報
An optimal set of fragment orbitals is proposed that offers a simple and general way to describe complex bonding situations. The idea is based on the unique decomposition of the total bond order between fragments. Each resulting component corresponds to the bonding between a pair of optimal fragment orbitals. These pairs further form a set of exactly doubly occupied bond orbitals, which fully describes the chemical bonding between two fragments. Thereby, complex bonding interactions can be separated into a few well-defined pairwise orbital interactions. A remarkable feature of the theory is that one can build up a quantitative and clearly correlated orbital interaction diagram. Explicit analytical expressions are also presented for bond orders, bond polarities, occupancies, and orbital interaction energies, providing new insights into the bond order concept and the fundamental principles of molecular orbital theory. Through illustrative examples, this new approach is shown to be a simple and powerful tool for analyzing different kinds of chemical interactions, including covalent, ionic and noncovalent bonding.
関連文献
Unraveling the computed non-least motion pathway for the homodimerization of superchameleonic isocyanides: the peculiar nonsymmetrical (F–NC)2 reactant complex
Marta Marin-Luna, Mateo Alajarin
DOI: 10.1039/D1CP02674G
Effects of water on the solvation and structure of lipase in deep eutectic solvents containing a protein destabilizer and stabilizer
Qi Qiao, Jian Shi, Qing Shao
DOI: 10.1039/D1CP03282H
The effect of interface angle on the thermal conductivity of Si/Ge superlattices
Aleksandr Chernatynskiy, Xiao-Feng Zhao
DOI: 10.1039/D1CP03544D
New complexes of liquid crystal discotic triphenylenes: induction of the double gyroid phase
O. A. Otmakhova, G. N. Bondarenko, G. A. Shandryuk, A. S. Merekalov, R. V. Talroze
DOI: 10.1039/D1CP00660F
Theoretical investigation of the SN2 mechanism of X− [X = SH, PH2] + CH3Y [Y = F, Cl, Br, I] reactions in water
Chen Li, Xin Xin, Dunyou Wang
DOI: 10.1039/D1CP03048E
Identification of intermediates of a molecular ruthenium catalyst for water oxidation using in situ electrochemical X-ray absorption spectroscopy
Huacai Yan, Fusheng Li, Qingyu Kong
DOI: 10.1039/D1CP03837K
Reactive force fields for aqueous and interfacial magnesium carbonate formation
Siavash Zare, Mohammad Javad Abdolhosseini Qomi
DOI: 10.1039/D1CP02627E
Theoretical characterization of zeolite encapsulated platinum clusters in the presence of water molecules
DOI: 10.1039/D1CP03766H
Mixed-diphosphine-protected chiral undecagold clusters Au11(S,S-DIOP)4(rac-/R-/S-BINAP): effect of the handedness of BINAP on their chiroptical responses
Yasuhiko Sato, Hiroshi Yao
DOI: 10.1039/D1CP02106K
Unravelling the nature of a toluene–fumaronitrile complex
Andrzej J. Kałka, Mateusz Z. Brela, Andrzej M. Turek
DOI: 10.1039/D1CP01895G
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
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.











![9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)-2-propanyl]carbamate structure 9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)-2-propanyl]carbamate structure](https://static.chemtradehub.com/structs/153/153815-60-2-a67d.webp)

![Imidazo[1,5-a]pyrazine structure Imidazo[1,5-a]pyrazine structure](https://static.chemtradehub.com/structs/274/274-49-7-d749.webp)
