Peculiar trapping behavior of porous organic nanocage CC1 towards H2S, SF6, SF4, SOCl2 and SO2; A DFT Perspective

Rani, Sadia; Hussain, Riaz; Aslam, Samina; Sarfaraz, Sehrish; Hussain, Ajaz; Haider, Muhammad Durair Sajjad; Yawer, Mirza Arfan; Imran, Muhammad; Ayub, Khurshid

doi:10.1016/j.comptc.2024.114898

Computational and Theoretical Chemistry

2024

DOI: 10.1016/j.comptc.2024.114898

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Peculiar trapping behavior of porous organic nanocage CC1 towards H2S, SF6, SF4, SOCl2 and SO2; A DFT Perspective

Sadia Rani,

Riaz Hussain,

Samina Aslam

et al.

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Cited by 3 publications

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Synthesis, characterization, natural bond orbital and nonlinear optical exploration of Cu(II), Co(II) and Ni(II) complexes derived from hydrazone Schiff base ligands

Ashraf,

Maryam,

Hussain

et al. 2025

Journal of Molecular Structure

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Synthesis, characterization, natural bond orbital and nonlinear optical exploration of Cu(II), Co(II) and Ni(II) complexes derived from hydrazone Schiff base ligands

Ashraf,

Maryam,

Hussain

et al. 2025

Journal of Molecular Structure

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Enhancing PCE above 16.03% via linker engineering of donor layer: A DFT study of binary all-small-molecule organic solar cells

Haider,

Hussain,

Kanwal

et al. 2024

Surfaces and Interfaces

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Accurate computation of gas binding in the nanoscale porous organic cage CC3 via coupled cluster theory

Lao

2024

Nanotechnology

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This study investigates the binding of seven gas molecules—N2, CH4, C2H2, CO2, H2O, SF6, and CHCl3—within the central cavity of the nanoscale porous organic cage CC3, using a high-level local coupled cluster method that accounts for single, double, and perturbative triple excitations, extrapolated to the complete basis set limit. This results in the formation of the CC3@7 dataset, which presents unique challenges due to the need for accurate descriptions of confinement effects and many-body interactions that contribute to binding. The CC3@7 dataset is used to evaluate a variety of lower-cost computational approaches. Among the methods tested for accurately predicting the binding order for all seven gas molecules, the recommended MP2-based approach is MP2+aiD(CCD), which achieves a mean absolute error (MAE) of 0.4 kcal/mol. For density functional theory (DFT) methods, B97M-V+E ABC , B97M-V, M06-L-D3, B97M-rV+E ABC , PBE0+D4, and PBE+D4 are recommended, with MAEs ranging from 0.3 to 0.4 kcal/mol. Additionally, r2SCAN-3c and ωB97X- 3c are identified as low-cost options, with MAEs of approximately 1 kcal/mol. Considering both accuracy and stability, PBE0+D4 is recommended for investigating nanoscale host-guest bindings when only DFT methods are feasible. Furthermore, PBE0+D4 has been successfully applied to study the binding of additional atoms and hindered solvent molecules, demonstrating the flexibility of the CC3 cage to accommodate larger molecules that exceed its cavity size.

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Peculiar trapping behavior of porous organic nanocage CC1 towards H2S, SF6, SF4, SOCl2 and SO2; A DFT Perspective

Cited by 3 publications

References 71 publications

Synthesis, characterization, natural bond orbital and nonlinear optical exploration of Cu(II), Co(II) and Ni(II) complexes derived from hydrazone Schiff base ligands

Synthesis, characterization, natural bond orbital and nonlinear optical exploration of Cu(II), Co(II) and Ni(II) complexes derived from hydrazone Schiff base ligands

Enhancing PCE above 16.03% via linker engineering of donor layer: A DFT study of binary all-small-molecule organic solar cells

Accurate computation of gas binding in the nanoscale porous organic cage CC3 via coupled cluster theory

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