Leveraging Quantum-Chemical In Silico Techniques To Determine Guest Binding Energies for the Crystalline Sponge Method

Presented During:

07/31/2022: 5:30 PM - 7:30 PM
Portland Marriott Downtown Waterfront  

Conference:

2022: 72nd ACA Annual Meeting

Session Type:

Poster 

Presenting Author :

Timothy Ramadhar  
Howard University

Additional Author:

Ashley Cardenal  
Howard University

Abstract Body:

The crystalline sponge method presents a means to perform single-crystal X-ray diffraction (SC-XRD) analysis on non-crystalline samples [1,2]. The design of new crystalline matrices is necessary to expand the scope and generality of the technique. Computational analysis of crystalline sponge systems provides a way to gain a quantifiable and more detailed understanding of host-guest interactions than through in crystallo analysis alone. Gas-phase geometry optimization and single point energy calculations were performed on existing host-guest metal-organic framework (MOF) complexes based on {[(ZnX2)3(tpt)2]•x(solvent)}n (tpt = tris(4-pyridyl)-1,3,5-triazine, X = I, Br, Cl) to determine guest binding energies [3]. The geometries of the computed gas-phase structures closely matched experimentally-obtained structures. Calculated binding energies were related with guest B-factors to further analyze host-guest interactions. These insights may provide an impetus for further computational studies that will benefit crystal sponge design and selection via virtual screening.

Reference:
[1] Inokuma, Y., Yoshioka, S., Ariyoshi, J., Arai, T., Hitora, Y., Takada, K., Matsunaga, S., Rissanen, K. & Fujita, M. (2013). Nature, 495, 461–466.
[2] Cardenal, A. D. & Ramadhar, T. R. (2021) ACS Cent. Sci., 7, 406–414.
[3] Cardenal, A. D. & Ramadhar, T. R. (2021) CrystEngComm, 23, 7570–7575.

Additional Information - Poster (2022)

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2.2.2 Computer-Aided Materials Design & Development

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