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Computational organic chemistry DFT and ab-initio methods are used to study principle chemical properties and in conjunction to experiments. Wide range of subjects that are studied and some examples are given here. (a) The nature of aromaticity – one of the principle concepts in organic chemistry which is still not well understood. Within this topic studies of the effect of strain on aromaticity have been carried out, allowing better understanding of the factors governing the aromatic behavior. A new tool (NICS-scan) that assigns diamagnetic and paramagnetic ring currents to molecules was developed. This tool is used to study the nature of compounds and has proved to be useful for assigning any cyclic conjugation (even if not aromatic or antiaromatic). (b) Calculation of CD spectra of chiral compounds. This allows the assignment the absolute configuration of an enantiomer that was experimentally prepared by comparison of the experimental and the calculated CD spectra. In addition to collaborating with experimental chemists, a user friendly code which will allow non-professionals to determine the absolute configuration of an enantiomer and the %ee is being developed. (c) Macrocyclic aromatic compounds, including structural predictions and understanding of unique reactions that these macrocycles undergo are studied computationally. (d) Understanding the factors that govern C-H bond dissociation energies within a unified concept. See list of publication for additional topics. Experimental chemistry Most of the experimental work uses benzocyclobutenes in different directions. The Ni-mediated synthesis of the compounds was developed in the group and allows efficient preparation of different derivatives including bis(cyclobuta)benzenes and tris(cyclobuta)benzene. These compounds are prepared and studied as potential precursors for elusive intermediates (e.g., cyclic C6) and as monomers for the preparation of different highly conjugated polymers.
Computational organic chemistry DFT and ab-initio methods are used to study principle chemical properties and in conjunction to experiments. Wide range of subjects that are studied and some examples are given here. (a) The nature of aromaticity – one of the principle concepts in organic chemistry which is still not well understood. Within this topic studies of the effect of strain on aromaticity have been carried out, allowing better understanding of the factors governing the aromatic behavior. A new tool (NICS-scan) that assigns diamagnetic and paramagnetic ring currents to molecules was developed. This tool is used to study the nature of compounds and has proved to be useful for assigning any cyclic conjugation (even if not aromatic or antiaromatic). (b) Calculation of CD spectra of chiral compounds. This allows the assignment the absolute configuration of an enantiomer that was experimentally prepared by comparison of the experimental and the calculated CD spectra. In addition to collaborating with experimental chemists, a user friendly code which will allow non-professionals to determine the absolute configuration of an enantiomer and the %ee is being developed. (c) Macrocyclic aromatic compounds, including structural predictions and understanding of unique reactions that these macrocycles undergo are studied computationally. (d) Understanding the factors that govern C-H bond dissociation energies within a unified concept. See list of publication for additional topics. Experimental chemistry Most of the experimental work uses benzocyclobutenes in different directions. The Ni-mediated synthesis of the compounds was developed in the group and allows efficient preparation of different derivatives including bis(cyclobuta)benzenes and tris(cyclobuta)benzene. These compounds are prepared and studied as potential precursors for elusive intermediates (e.g., cyclic C6) and as monomers for the preparation of different highly conjugated polymers.
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Papers共 121 篇Author StatisticsCo-AuthorSimilar Experts
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Chemistry – A European Journalno. 65 (2022)
Chemistry – A European Journalno. 65 (2022)
Aromaticitypp.99-154, (2021)
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#Papers: 119
#Citation: 4380
H-Index: 34
G-Index: 64
Sociability: 5
Diversity: 3
Activity: 6
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