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Article

Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation

1
Université de Lorraine & CNRS, Laboratoire de Physique et Chimie Théoriques (LPCT), UMR CNRS 7019, 1 Boulevard Arago, F-57078 Metz, France
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Clarendon Laboratory, Department of Physics, University of Oxford, Parks Road, Oxford OX1 3PU, UK
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Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, via Mancinelli 7, 20131 Milano, Italy
*
Authors to whom correspondence should be addressed.
Academic Editor: Linda J. W. Shimon
Crystals 2021, 11(2), 207; https://doi.org/10.3390/cryst11020207
Received: 20 January 2021 / Revised: 12 February 2021 / Accepted: 18 February 2021 / Published: 20 February 2021
Libraries of extremely localized molecular orbitals (ELMOs) have been recently assembled to reconstruct approximate wavefunctions of very large biological systems, such as polypeptides and proteins. In this paper, we investigate for the first time the possibility of using ELMO transferability to also quickly obtain wavefunctions, electron densities, and electrostatic potentials of three-dimensional coordination polymers such as metal organic frameworks (MOFs). To accomplish this task, we propose a protocol that, in addition to exploiting the usual exportability of extremely localized molecular orbitals, also takes advantage of the novel QM/ELMO (quantum mechanics/extremely localized molecular orbital) approach to properly describe the secondary building units of MOFs. As a benchmark test, our technique has been applied to the well-known metal organic framework HKUST-1 ({Cu3(BTC)2}n, with BTC=1,3,5-benzenetricarboxylate) to quickly calculate electrostatic potential maps in the small and large cavities inside the network. On the basis of the obtained results, we envisage further improvements and applications of this strategy, which can be also seen as a starting point to perform less computationally expensive quantum mechanical calculations on metal organic frameworks with the goal of investigating transformation phenomena such as chemisorption. View Full-Text
Keywords: extremely localized molecular orbitals (ELMOs); ELMO transferability; ELMO libraries; metal organic frameworks (MOFs); electron density; electrostatic potential extremely localized molecular orbitals (ELMOs); ELMO transferability; ELMO libraries; metal organic frameworks (MOFs); electron density; electrostatic potential
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MDPI and ACS Style

Wieduwilt, E.K.; Macetti, G.; Scatena, R.; Macchi, P.; Genoni, A. Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation. Crystals 2021, 11, 207. https://doi.org/10.3390/cryst11020207

AMA Style

Wieduwilt EK, Macetti G, Scatena R, Macchi P, Genoni A. Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation. Crystals. 2021; 11(2):207. https://doi.org/10.3390/cryst11020207

Chicago/Turabian Style

Wieduwilt, Erna K., Giovanni Macetti, Rebecca Scatena, Piero Macchi, and Alessandro Genoni. 2021. "Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation" Crystals 11, no. 2: 207. https://doi.org/10.3390/cryst11020207

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