A spectroscopic approach to compare the quantum chemical calculations and experimental characteristics of some organic molecules; Benzene, Toluene, P-Xylene, P-Toluidine

Kınaytürk, Neslihan Kaya; Kalaycı, Taner; Tunalı, Belgin; Altuğ, Deniz Türköz

doi:10.1016/j.chemphys.2023.111905

“…The HOMO and LUMO energy levels are important because they indicate how a molecule interacts with other chemical species. The energy difference between the HOMO and the LUMO, known as the HOMO-LUMO energy gap, plays a vital role in the charge transfer interaction within the molecule and aids in predicting its electrical transport characteristics [ 39 ].…”

Section: Resultsmentioning

confidence: 99%

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+

Hadi,

Bouzid,

Nasr

et al. 2023

Heliyon

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Targeted Synthesis of Interpenetration‐Free Mesoporous Aromatic Frameworks by Manipulating Catalysts as Templates

Wang,

Jiang,

Jia

et al. 2024

Angewandte Chemie

0

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Reticular chemistry allows the design and synthesis of mesoporous networks by extending the size of the building blocks. However, interpenetration of the nets easily happens against the designed mesoporous networks, thereby falling short of achieving the intended specific surface area and pore size. Controlling the framework interpenetration has always been a challenge in the synthesis section of reticular chemistry. In this work, based on our previously reported type of highly porous aromatic frameworks (named PAF‐1), we extended the tetrahedral building blocks to target an iso‐reticular mesoporous PAF‐333. A series of Ni(0) ligands with different sizes were employed to confirm that suitable‐sized catalyst ligands could successfully inhibit skeleton interpenetration in the coupling reaction through the steric hindrance effect. The obtained mesoporous PAF‐333 possessed a pore size of approximately 3.2 nm matching well with the value from the predicted non‐interpenetrated structure. PAF‐333 showed great high‐pressure hydrogen and methane storage potential with a 13.4 wt% H2 uptake at 77 K, 100 bar and a 0.537 g g‐1 CH4 uptake at 298 K, 98 bar, ranking at the top of the reported porous adsorbents in the gas storage applications.

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Targeted Synthesis of Interpenetration‐Free Mesoporous Aromatic Frameworks by Manipulating Catalysts as Templates

Wang,

Jiang,

Jia

et al. 2024

Angew Chem Int Ed

0

View full text Add to dashboard Cite

Reticular chemistry allows the design and synthesis of mesoporous networks by extending the size of the building blocks. However, interpenetration of the nets easily happens against the designed mesoporous networks, thereby falling short of achieving the intended specific surface area and pore size. Controlling the framework interpenetration has always been a challenge in the synthesis section of reticular chemistry. In this work, based on our previously reported type of highly porous aromatic frameworks (named PAF‐1), we extended the tetrahedral building blocks to target an iso‐reticular mesoporous PAF‐333. A series of Ni(0) ligands with different sizes were employed to confirm that suitable‐sized catalyst ligands could successfully inhibit skeleton interpenetration in the coupling reaction through the steric hindrance effect. The obtained mesoporous PAF‐333 possessed a pore size of approximately 3.2 nm matching well with the value from the predicted non‐interpenetrated structure. PAF‐333 showed great high‐pressure hydrogen and methane storage potential with a 13.4 wt% H2 uptake at 77 K, 100 bar and a 0.537 g g‐1 CH4 uptake at 298 K, 98 bar, ranking at the top of the reported porous adsorbents in the gas storage applications.

show abstract

A spectroscopic approach to compare the quantum chemical calculations and experimental characteristics of some organic molecules; Benzene, Toluene, P-Xylene, P-Toluidine

Cited by 9 publications

References 53 publications

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+

Targeted Synthesis of Interpenetration‐Free Mesoporous Aromatic Frameworks by Manipulating Catalysts as Templates

Targeted Synthesis of Interpenetration‐Free Mesoporous Aromatic Frameworks by Manipulating Catalysts as Templates

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