Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes

Synthesis, molecular modelling, and antibacterial evaluation of new sulfonamide-dyes based pyrrole compounds

“…As shown in Table 1 , the synthesized sulfonamide-based pyrrole compounds unveiled the lowest global hardness (η) and highest softness (δ) values and thus it is the furthermost reactive, slightest stable kinetically and softest one. Furthermore, the studied hybrids are powerful electrophile, ω = 13.72–15.50 eV, as strong electrophile has electrophilicity index ω > 1.5 eV 37 , 38 , and follow the order 4a < 4d < 4f < 4e < 4c < 4b . As well, the electron donating (ω + ) and acceptance (ω − ) powers of the inspected hybrids, which established the capability to donate and accept electrons, individually, conformed the impervious alignment nonetheless they revealed additional donation current, 11.39–13.05 eV, than acceptance, 16.26–18.16 eV, wherever slighter values indicate improved transaction 37 , 38 (Table 1 ).…”

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

“…The oxidation potential is a necessary parameter that plays a crucial role in explaining the photovoltaic properties of organic solar cells. It is related to the HOMO energy level of the molecule, as a higher HOMO value results in a greater oxidation potential of the concerned molecule . The oxidation potential values of RM and all designed chromophores ( AM1–AM6 ) were calculated by eq and illustrated in Table . E ox = − boldH boldO boldM boldO …”

“…It is related to the HOMO energy level of the molecule, as a higher HOMO value results in a greater oxidation potential of the concerned molecule. 52 The oxidation potential values of RM and all designed chromophores (AM1−AM6) were calculated by eq 6 and illustrated in Table 5.…”

Synthesis of tetrazole hybridized with thiazole, thiophene or thiadiazole derivatives, molecular modelling and antimicrobial activity

“…While the hardness (η) data displayed reversed order where 9a has the lowest value and 5b has the highest and so 5b may be the utmost stable kinetically and hardest one. The electrophilicity index (ω) were ranged from 8.45 to 23.52 eV, hence, all derivatives have strong electrophilicity character, as ω > 1.5 eV ( Domingo et al, 2016 , Afolabi et al, 2022 ), and may be sorted as 5b < 5a < 5c < 7b < 7c < 7a < 9c < 9b < 9a . Alike, the electron donating and acceptance powers data disclosed that their better proclivity to give electrons than getting where ω + values were less than ω - ( Domingo et al, 2016 , Afolabi et al, 2022 ) ( Table 1 ).…”