Comparison of P- And As-core-modified porphyrins with the parental porphyrin: A computational study
Date Issued
2021-05
Author(s) USM
DOI
10.1515/pac-2020-1105
Abstract
The first comparative DFT (B3LYP/6-31G*) study of the Zn-porphyrin and its two derivatives, ZnP(P)(4) and ZnP(As)(4), is reported. For all three species studied, ZnP, ZnP(P)(4) and ZnP(As)(4), the singlet was calculated to be the lowest-energy structure a
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