Results 1 to 10 of about 11,735 (266)
Schleyer-type hyperconjugative aromaticity in CH isomers of diazoles revealed by DFT and NBO analysis [PDF]
Scientific ReportsAromaticity is a central concept in organic chemistry, traditionally evaluated through structural, magnetic, and electronic criteria. In this study, density functional theory (DFT) calculations were performed to systematically investigate the impact of ...
Pardis Naderi Dehkordi +3 more
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Aromaticity Tuning in Biaryl Monophosphines and Their Derivatives [PDF]
MoleculesAromaticity tuning of biaryl monophosphines can significantly impact their catalytic performance. Biaryl monophosphines constitute a crucial class of compounds due to their potential as ligand precursors in asymmetric Pd-catalyzed cross-coupling and some
Barbara Miroslaw +7 more
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Singlet/Triplet State Anti/Aromaticity of CyclopentadienylCation: Sensitivity to Substituent Effect
Chemistry, 2021 It is well known that singlet state aromaticity is quite insensitive to substituent effects, in the case of monosubstitution. In this work, we use density functional theory (DFT) calculations to examine the sensitivity of triplet state aromaticity to ...
Milovan Stojanović +2 more
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The relationships between direct substituents, aromaticity and kinetic stability of pentazole ring
FirePhysChem, 2023 The two directly substituted pentazoles, N5NH2 and N5COOH, were designed to theoretically study the relationships between substituents, aromaticity and kinetic stability thereof.
Chunhai Yang +12 more
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Molecules, 2021 A chemical bonding of several metallabenzenes and metallabenzynes was studied via an adaptive natural density partitioning (AdNDP) algorithm and the induced magnetic field analysis.
Nikolay V. Tkachenko +2 more
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A study on the aromaticity and magnetic properties of N-confused porphyrins [PDF]
Royal Society Open Science, 2020 In this paper, topological resonance energy (TRE) methods were used to describe the global aromaticity of nitrogen confused porphyrin (NCP) isomers. The TRE results show that all NCP isomers exhibit lower aromaticity than the normal porphyrins, and their
Maimaitijiang Tuersun, Ablikim Kerim
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The application of aromaticity and antiaromaticity to reaction mechanisms
Fundamental Research, 2023 Aromaticity, in general, can promote a given reaction by stabilizing a transition state or a product via a mobility of π electrons in a cyclic structure.
Qin Zhu +7 more
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Structure and Stability of Aromatic Nitrogen Heterocycles Used in the Field of Energetic Materials
Molecules, 2020 Understanding the stabilization of nitrogen heterocycles is critical in the field of energetic materials and calls for innovative knowledge of nitrogen aromatics.
He-Hou Zong +4 more
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Aromatic chloroosmacyclopentatrienes
National Science Review, 2022 ABSTRACT Aromatic metallacycles are of considerable current interest. Reported aromatic metallacycles are mainly those with carbon, nitrogen, oxygen and sulfur. In this work, we report the synthesis and characterization of aromatic chloroosmacyclopentatrienes, which represent the first structurally confirmed metallaaromatic with a ...
Zhenwei Chu +7 more
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