Efficiency of the NICSzz-scan curves to probe the antiaromaticity of organic and inorganic rings/cages
文献情報
In the present study it was demonstrated that the NICSzz-scan patterns along with symmetry-based selection rules can unequivocally probe the antiaromaticity in a wide range of antiaromatic organic and inorganic rings/cages. The NICSzz-scan profiles typical of antiaromaticity correspond to symmetric curves around the axis perpendicular to the ring plane with the positive NICSzz(R) values decaying rapidly and monotonically with respect to the distance R from the ring center. The magnitude of the induced paratropic ring currents is determined by the magnitude of the excitation energies of the rotationally (Rz) allowed HOMO → LUMO transitions. The appearance of the NICSzz-scan curves in conjunction with the symmetry-based selection rules constitute a powerful magnetic criterion of antiaromaticity capable of predicting the antiaromaticity in the realm of antiaromatic organic, inorganic and “all-metal” molecules lifting up all controversies with respect to the aromaticity/antiaromaticity for some peculiar aromatic/antiaromatic molecules.
おすすめジャーナル
関連文献
A simple method for N-arylation of secondary amides/amines through a NaH-initiated aryne generation strategy
Yuanrui Jiang, Wenjing Zhu, Jiawen Huang, Fan Luo, Xiaobei Chen, Chunhui Fang, Xin Chen, Shihui Liu, Yanwei Hu, Shilei Zhang
DOI: 10.1039/D3QO01109G
Photoredox Suzuki coupling using alkyl boronic acids and esters
Kanak Kanti Das, Somenath Mahato, Debraj Ghorai, Sutapa Dey, Santanu Panda
DOI: 10.1039/D3QO01838E
Electrochemical synthesis of CN-substituted imidazo[1,5-a]pyridines via a cascade process using NH4SCN as both an electrolyte and a non-trivial cyanating agent
Olga M. Mulina, Vera A. Vil’
DOI: 10.1039/D3QO01690K
Metal-free visible light-induced cross-dehydrogenative coupling of benzocyclic imines with water/P(O)H compounds: efficient access to functionalized benzazepines/ones
Luping Feng, Yu Qin, Xinhui Mu, Xuqing Zhong, Zhouyu Wang, Jingfang Li
DOI: 10.1039/D3QO01609A
Photoredox-catalyzed intramolecular oxy- and aminoacylation of alkenes with acyl oxime esters: facile synthesis of acylated saturated heterocycles
Min Wang, Liang-Chen Ren, Yu-Rui Jian, Xin-Yu Fu, Hong-Yu Zheng, Xiao Zha
DOI: 10.1039/D3QO01659E
Sequential annulation of bidentate diamines for modular access to N-fused/helical/spiro-carbazole scaffolds
Yi Xiao, Xiya Zhang, Yuqin Wang, Kaida Li, Guixia Wang, Xiangfei Kong, Jinhua Wang, Shiqing Li
DOI: 10.1039/D3QO01788E
Divergent synthesis of nitrocyclopropanes and isoxazoline N-oxides from nitro compounds and vinyl sulfonium salts
Pavel Yu. Ushakov, Ivan S. Golovanov, Sema L. Ioffe, Andrey A. Tabolin
DOI: 10.1039/D3QO01664A
Enantio- and diastereoselective conjugate addition of pyridyl alkyl ketones to enones by Cu(ii)-Lewis acid/Brønsted base catalysis
Soojin Kwak, Minhyeok Lee, Eunji Sim, Sarah Yunmi Lee
DOI: 10.1039/D3QO01707A
Solvent- and catalyst-dependent palladium-catalyzed switchable chemodivergent cascade cyclizations of trimethylenemethanes with ortho-formyl cinnamates
Shuyuan Liang, Liangjian Tang, Ying Chen, Xueqiu Huang, Xueqin Wei
DOI: 10.1039/D3QO01525D
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.









![2-[2-(2-Methoxyethoxy)ethoxy]-2-methylpropane structure 2-[2-(2-Methoxyethoxy)ethoxy]-2-methylpropane structure](https://static.chemtradehub.com/structs/527/52788-79-1-71c1.webp)


![N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure](https://static.chemtradehub.com/structs/673/67381-52-6-877f.webp)
