Identifying Underexplored and Untapped Regions in the Chemical Space of Transition Metal Complexes

Nandy, Aditya; Taylor, Michael G.; Kulik, Heather J.

doi:10.1021/acs.jpclett.3c01214

Identifying Underexplored and Untapped Regions in the Chemical Space of Transition Metal Complexes

Journal Article · 20 June 2023 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.3c01214· OSTI ID:2420266

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Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States; OSTI
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

Not provided.

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0012702

OSTI ID:: 2420266

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 25 Vol. 14; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (45)

Unlocking the computational design of metal–organic cages Tarzia, Andrew; Jelfs, Kim E. Chemical Communications, Vol. 58, Issue 23 https://doi.org/10.1039/D2CC00532H	journal	January 2022
DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules Foscato, Marco; Venkatraman, Vishwesh; Jensen, Vidar R. Journal of Chemical Information and Modeling, Vol. 59, Issue 10 https://doi.org/10.1021/acs.jcim.9b00516	journal	September 2019
Structural Systematics. 6. ¹ Apparent Flexibility of Metal Complexes in Crystals Martín, Antonio; Orpen, A. Guy Journal of the American Chemical Society, Vol. 118, Issue 6 https://doi.org/10.1021/ja953301v	journal	January 1996
Expansion of the Ligand Knowledge Base for Monodentate P-Donor Ligands (LKB-P) ^† Jover, Jesús; Fey, Natalie; Harvey, Jeremy N. Organometallics, Vol. 29, Issue 23 https://doi.org/10.1021/om100648v	journal	December 2010
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions Taylor, Michael G.; Yang, Tzuhsiung; Lin, Sean The Journal of Physical Chemistry A, Vol. 124, Issue 16 https://doi.org/10.1021/acs.jpca.0c01458	journal	March 2020
High-Throughput Screening and Automated Data-Driven Analysis of the Triplet Photophysical Properties of Structurally Diverse, Heteroleptic Iridium(III) Complexes DiLuzio, Stephen; Mdluli, Velabo; Connell, Timothy U. Journal of the American Chemical Society, Vol. 143, Issue 2 https://doi.org/10.1021/jacs.0c12290	journal	January 2021
cell2mol: encoding chemistry to interpret crystallographic data Vela, Sergi; Laplaza, Ruben; Cho, Yuri npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-022-00874-9	journal	August 2022
On the relative magnitudes of cis and trans influences in metal complexes Anderson, Kirsty M.; Orpen, A. Guy Chemical Communications, Issue 24 https://doi.org/10.1039/b108517b	journal	December 2001
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities Vogiatzis, Konstantinos D.; Polynski, Mikhail V.; Kirkland, Justin K. Chemical Reviews, Vol. 119, Issue 4 https://doi.org/10.1021/acs.chemrev.8b00361	journal	October 2018
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis Gensch, Tobias; dos Passos Gomes, Gabriel; Friederich, Pascal Journal of the American Chemical Society, Vol. 144, Issue 3 https://doi.org/10.1021/jacs.1c09718	journal	January 2022
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships Janet, Jon Paul; Kulik, Heather J. The Journal of Physical Chemistry A, Vol. 121, Issue 46 https://doi.org/10.1021/acs.jpca.7b08750	journal	November 2017
MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks Nandy, Aditya; Terrones, Gianmarco; Arunachalam, Naveen Scientific Data, Vol. 9, Issue 1 https://doi.org/10.1038/s41597-022-01181-0	journal	March 2022
tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes Balcells, David; Skjelstad, Bastian Bjerkem Journal of Chemical Information and Modeling, Vol. 60, Issue 12 https://doi.org/10.1021/acs.jcim.0c01041	journal	November 2020
Computational Studies of Transition Metal−Main Group Multiple Bonding Cundari, Thomas R. Chemical Reviews, Vol. 100, Issue 2 https://doi.org/10.1021/cr980406i	journal	February 2000
The Cambridge Structural Database Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 2, p. 171-179 https://doi.org/10.1107/S2052520616003954	journal	April 2016
Structural systematics. Part 4. Conformations of the diphosphine ligands in M ₂ (µ-Ph ₂ PCH ₂ PPh ₂ ) and M(Ph ₂ PCH ₂ CH ₂ PPh ₂ ) complexes Morton, David A. V.; Orpen, A. Guy J. Chem. Soc., Dalton Trans., Issue 4 https://doi.org/10.1039/DT9920000641	journal	January 1992
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design Janet, Jon Paul; Duan, Chenru; Nandy, Aditya Accounts of Chemical Research, Vol. 54, Issue 3 https://doi.org/10.1021/acs.accounts.0c00686	journal	January 2021
A ligand knowledge base for carbenes (LKB-C): maps of ligand space Fey, Natalie; Haddow, Mairi F.; Harvey, Jeremy N. Dalton Transactions, Issue 39 https://doi.org/10.1039/b909229c	journal	January 2009
Convenient preparation of 5-ethynyl-octaethylporphyrin free base and zinc complex Pognon, Grégory; Mamardashvilli, Nugzar Zh.; Weiss, Jean Tetrahedron Letters, Vol. 48, Issue 35 https://doi.org/10.1016/j.tetlet.2007.06.137	journal	August 2007
Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP) Jover, Jesús; Fey, Natalie; Harvey, Jeremy N. Organometallics, Vol. 31, Issue 15 https://doi.org/10.1021/om300312t	journal	July 2012
Development of a Ligand Knowledge Base, Part 1: Computational Descriptors for Phosphorus Donor Ligands Fey, Natalie; Tsipis, Athanassios C.; Harris, Stephanie E. Chemistry - A European Journal, Vol. 12, Issue 1 https://doi.org/10.1002/chem.200500891	journal	January 2006
Reversible quantitative guest sensing via spin crossover of an iron( ii ) triazole Miller, Reece G.; Brooker, Sally Chemical Science, Vol. 7, Issue 4 https://doi.org/10.1039/C5SC04583E	journal	January 2016
Discovery and High-Throughput Screening of Heteroleptic Iridium Complexes for Photoinduced Hydrogen Production Goldsmith, Jonas I.; Hudson, William R.; Lowry, Michael S. Journal of the American Chemical Society, Vol. 127, Issue 20 https://doi.org/10.1021/ja0427101	journal	May 2005
Accurate and rapid prediction of p K _a of transition metal complexes: semiempirical quantum chemistry with a data-augmented approach Sinha, Vivek; Laan, Jochem J.; Pidko, Evgeny A. Physical Chemistry Chemical Physics, Vol. 23, Issue 4 https://doi.org/10.1039/D0CP05281G	journal	January 2021
Spin-state diversity in a series of Co( ii ) PNP pincer bromide complexes Shaffer, David W.; Bhowmick, Indrani; Rheingold, Arnold L. Dalton Transactions, Vol. 45, Issue 44 https://doi.org/10.1039/C6DT03461F	journal	January 2016
Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks Jablonka, Kevin Maik; Ongari, Daniele; Moosavi, Seyed Mohamad Nature Chemistry, Vol. 13, Issue 8 https://doi.org/10.1038/s41557-021-00717-y	journal	July 2021
Automated in Silico Design of Homogeneous Catalysts Foscato, Marco; Jensen, Vidar R. ACS Catalysis, Vol. 10, Issue 3 https://doi.org/10.1021/acscatal.9b04952	journal	January 2020
A theoretical study into a trans-dioxo Mn^V porphyrin complex that does not follow the oxygen rebound mechanism in C–H bond activation reactions Cho, Kyung-Bin; Nam, Wonwoo Chemical Communications, Vol. 52, Issue 5 https://doi.org/10.1039/C5CC08734A	journal	January 2016
Structural systematics: the role of P-A .sigma.* orbitals in metal-phosphorus .pi.-bonding in redox-related pairs of M-PA3 complexes (A = R, Ar, OR; R = alkyl) Orpen, A. Guy; Connelly, Neil G. Organometallics, Vol. 9, Issue 4 https://doi.org/10.1021/om00118a048	journal	April 1990
Understanding the diversity of the metal-organic framework ecosystem Moosavi, Seyed Mohamad; Nandy, Aditya; Jablonka, Kevin Maik Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-17755-8	journal	August 2020
Structural systematics. Part 5. Conformation and bonding in the chiral metal complexes [M(η ⁵ -C ₅ R ₅ )(XO)Z(PPh ₃ )] Garner, Stephanie E.; Orpen, A. Guy J. Chem. Soc., Dalton Trans., Issue 4 https://doi.org/10.1039/DT9930000533	journal	January 1993
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles Duan, Chenru; Chen, Shuxin; Taylor, Michael G. Chemical Science, Vol. 12, Issue 39 https://doi.org/10.1039/D1SC03701C	journal	January 2021
Low-Spin versus High-Spin Ground State in Pseudo-Octahedral Iron Complexes Bowman, David N.; Jakubikova, Elena Inorganic Chemistry, Vol. 51, Issue 11 https://doi.org/10.1021/ic202344w	journal	May 2012
Deciphering Cryptic Behavior in Bimetallic Transition-Metal Complexes with Machine Learning Taylor, Michael G.; Nandy, Aditya; Lu, Connie C. The Journal of Physical Chemistry Letters, Vol. 12, Issue 40 https://doi.org/10.1021/acs.jpclett.1c02852	journal	October 2021
Into the Unknown: How Computation Can Help Explore Uncharted Material Space Mroz, Austin M.; Posligua, Victor; Tarzia, Andrew Journal of the American Chemical Society, Vol. 144, Issue 41 https://doi.org/10.1021/jacs.2c06833	journal	October 2022
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry Janet, Jon Paul; Liu, Fang; Nandy, Aditya Inorganic Chemistry, Vol. 58, Issue 16 https://doi.org/10.1021/acs.inorgchem.9b00109	journal	March 2019
Ligand additivity relationships enable efficient exploration of transition metal chemical space Arunachalam, Naveen; Gugler, Stefan; Taylor, Michael G. The Journal of Chemical Physics, Vol. 157, Issue 18 https://doi.org/10.1063/5.0125700	journal	November 2022
Switchover of the Mechanism between Electron Transfer and Hydrogen-Atom Transfer for a Protonated Manganese(IV)-Oxo Complex by Changing Only the Reaction Temperature Jung, Jieun; Kim, Surin; Lee, Yong-Min Angewandte Chemie International Edition, Vol. 55, Issue 26 https://doi.org/10.1002/anie.201602460	journal	May 2016
A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes Phan, Hoa; Hrudka, Jeremy J.; Igimbayeva, Dilyara Journal of the American Chemical Society, Vol. 139, Issue 18 https://doi.org/10.1021/jacs.7b02098	journal	April 2017
Computational Descriptors for Chelating P,P- and P,N-Donor Ligands ¹ Fey, Natalie; Harvey, Jeremy N.; Lloyd-Jones, Guy C. Organometallics, Vol. 27, Issue 7 https://doi.org/10.1021/om700840h	journal	April 2008
Structural systematics. 2. Metal framework rearrangements in cluster compounds containing the Au2Ru3 fragment Orpen, A. Guy; Salter, Ian D. Organometallics, Vol. 10, Issue 1 https://doi.org/10.1021/om00047a037	journal	January 1991
Structural systematics. Part 3. Geometry deformations in triphenylphosphine fragments: a test of bonding theories in phosphine complexes Dunne, Barry J.; Morris, Richard B.; Orpen, A. Guy Journal of the Chemical Society, Dalton Transactions, Issue S https://doi.org/10.1039/dt9910000653	journal	January 1991
Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks Nandy, Aditya; Duan, Chenru; Kulik, Heather J. Journal of the American Chemical Society, Vol. 143, Issue 42 https://doi.org/10.1021/jacs.1c07217	journal	October 2021
Ironing out the photochemical and spin-crossover behavior of Fe(II) coordination compounds with computational chemistry Ashley, Daniel C.; Jakubikova, Elena Coordination Chemistry Reviews, Vol. 337 https://doi.org/10.1016/j.ccr.2017.02.005	journal	April 2017
Control of the spatial arrangements of supramolecular networks based on saddle-distorted porphyrins by intermolecular hydrogen bonding Ishizuka, Tomoya; Sankar, Muniappan; Kojima, Takahiko Dalton Transactions, Vol. 42, Issue 45 https://doi.org/10.1039/c3dt51467f	journal	January 2013

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