In this Thesis, we have investigated in silico the homolytic dissociation of model organic homo and hetero dichalcogenides. The chalcogen-chalcogen bond has fundamental importance in organic catalysis and biology. A rationalization of the bond strength and nature has been achieved by combining activation strain analysis (ASA) with accurate density functional theory (DFT) calculations.
In this Thesis, we have investigated in silico the homolytic dissociation of model organic homo and hetero dichalcogenides. The chalcogen-chalcogen bond has fundamental importance in organic catalysis and biology. A rationalization of the bond strength and nature has been achieved by combining activation strain analysis (ASA) with accurate density functional theory (DFT) calculations.
in silico bonding analysis of organodichalcogenides in different oxidation states
LAMBERTINI, FRANCESCO
2021/2022
Abstract
In this Thesis, we have investigated in silico the homolytic dissociation of model organic homo and hetero dichalcogenides. The chalcogen-chalcogen bond has fundamental importance in organic catalysis and biology. A rationalization of the bond strength and nature has been achieved by combining activation strain analysis (ASA) with accurate density functional theory (DFT) calculations.| File | Dimensione | Formato | |
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Lambertini_Francesco.pdf
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https://hdl.handle.net/20.500.12608/35464