Publications

2024

  1. Activation volume and quantum tunneling in the hydrogen transfer reaction between methyl radical and methane: a first computational study

    Cammi. R.; Chen, B. J. Chem. Phys., 2024, 160, 104103.

    DOI: 10.1063/5.0195973

  1. The crucial role of transient tri-coordinated oxygen in the flow of silicate melts

    Gao, L.; Liu X.; Bai, J.; Chen, B.; Wu, M.; Kong L.; Bai, Z.; Li W. Phys. Chem. Chem. Phys., 2024, 26, 7920-7930.

    DOI: 10.1039/D3CP06067E

  1. Pressure-Induced Amidine Formation via Side-Chain Polymerization in a Charge-Transfer Cocrystal

    Dunning, S.; Tang, W. S.; Chen, B.; Zhu, L.; Cody, G. D.; Chariton, S.; Prakapenka, V.; Strobel, T. A. J. Phys. Chem. Lett., 2024, 15, 2344-2351.

    DOI: 10.1021/acs.jpclett.3c02582

    DOI: 10.26434/chemrxiv-2023-xsg7n

2023

  1. Synthesis and Post-Processing of Chemically Homogeneous Nanothreads from 2,5-Furandicarboxylic Acid

    Dunning, S.; Chen, B.; Zhu, L.; Cody, G.; Chariton, S.; Prakapenka, V.; Zhang. D.; Strobel, T. Angew. Chem. Int. Ed., 2023, 62, e202217023.

    DOI: 10.26434/10.1002/anie.202217023

    DOI: 10.26434/chemrxiv-2022-45nt5

2022

  1. Theory of Borazine-Derived Nanothreads: Enumeration, Reaction Pathways, and Piezoelectricity

    Wang, T.; Xu, E.-S.; Chen, B.; Hoffmann, R.; Crespi, V. H. ACS Nano 2022, 16, 15884-15893.

    DOI: 10.1021/acsnano.2c02778

  1. Studying and exploring potential energy surfaces of compressed molecules: a fresh theory from the eXtreme Pressure Polarizable Continuum Model

    Cammi, R.; Chen, B. J. Chem. Phys. 2022, 157, 114101.

    DOI: 10.1063/5.0104269

  1. Conceptual Density Functional Theory under Pressure: Part I. XP-PCM Method Applied to Atoms

    Eeckhoudt, J.; Bettens, T.; Geerlings, P.; Cammi, R.; Chen, B.; Alonso, M,; De Proft, F. Chem. Sci. 2022, 13, 9329-9350.

    DOI: 10.1039/D2SC00641C

  1. Theoretical Studies of Furan and Thiophene Nanothreads: Structures, Cycloaddition Barriers and Activation Volumes

    Chen, B.; Crespi, V. H.; Hoffmann, R. J. Am. Chem. Soc. 2022, 144, 9044-9056.

    DOI: 10.1021/jacs.2c01720

    DOI: 10.26434/chemrxiv.14347163.v2

  1. The second derivative of the electronic energy with respect to the compression scaling factor in the XP-PCM model: Theory and applications to compression response functions of atoms

    Cammi, R.; Chen, B. J. Comput. Chem. 2022, 43, 1176-1185.

    DOI: 10.1002/jcc.26883

  1. High-pressure reaction profiles and activation volumes of 1,3-cyclohexadiene dimerizations computed by the extreme pressure-polarizable continuum model (XP-PCM)

    Chen, B.; Houk, K. N.; Cammi, R. Chem. Eur. J. 2022, 28, e202200246.

    DOI: 10.1002/chem.202200246

    DOI: 10.33774/chemrxiv-2021-dnhxj

  1. Solid-State Pathway Control via Reaction-Directing Heteroatoms: Ordered Pyridazine Nanothreads through Selective Cycloaddition

    Dunning, S. G.; Zhu, L., Chen, B.; Chariton, S.; Prakapenka, V. B.; Somayazulu, M.; Strobel, T. A. J. Am. Chem. Soc. 2022, 144, 2073-2078.

    DOI: 10.1021/jacs.1c12143

2021

  1. [Book chapter] On the analytical evaluation of the pressure for the extreme-pressure polarizable continuum model (XP-PCM), with application to atoms

    Cammi, R.; Chen, B. Annu. Rep. Comput. Chem. 2021, 17, 3-22.

    DOI: 10.1016/bs.arcc.2021.08.001

  1. Perfect and Defective 13C-furan-derived Nanothreads from Modest-pressure Synthesis Analyzed by 13C NMR

    Matsuura, B.; Huss, S.; Zheng, Z.; Yuan, S.; Wang, T.; Chen, B.; Badding, J. V.; Trauner, D.; Elacqua, E.; C.T. van Duin, A. C. T.; Crespi, V. H.; Schmidt-Rohr, K. J. Am. Chem. Soc. 2021, 143, 9529-9542.

    DOI: 10.1021/jacs.1c03671

    DOI: 10.26434/chemrxiv.14367416.v2

  1. Scalable Synthesis of Crystalline One-Dimensional Carbon Nanothreads through Modest-Pressure Polymerization of Furan

    Huss, S.; Wu, S.; Chen, B.; Wang, T.; Gerthoffer, M. C.; Ryan, D. J.; Smith, S. E.; Crespi, V. H.; Badding, J. V.; Elacqua, E. ACS Nano 2021, 15, 4134-4143

    DOI: 10.1021/acsnano.0c10400

    DOI: 10.26434/chemrxiv.12341057.v1

2020

  1. High-Pressure-Promoted and Facially Selective Diels-Alder Reactions of Enzymatically Derived cis-1,2-Dihydrocatechols and Their Acetonide Derivatives: Enantiodivergent Routes to Homochiral and Polyfunctionalized Bicyclo[2.2.2]octenes

    Stewart, S. G.; Harfoot, G. J.; McRae, K. J.; Teng, Y.; Yu, L.-J.; Chen, B.; Cammi, R.; Coote, M. L.; Banwell, M. G.; Willis, A. C. J. Org. Chem. 2020, 85, 13080–13095

    DOI: 10.1021/acs.joc.0c01767

  1. Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression

    Tsuji, Y.; Okazawa, K.; Chen, B.; Yoshizawa, K. J. Phys. Chem. C 2020, 124, 22941–22958

    DOI: 10.1021/acs.jpcc.0c06198

Pre-DIPC publications

  1. Gerthoffer, M. C.; Wu, S.; Chen, B.; Wang, T.; Huss, S.; Oburn, S. M.; Crespi, V. H.; Badding, J. V.; Elacqua, E. “Sacrificial” supramolecular assembly and pressure-induced polymerization: toward sequence-defined functionalized nanothreads. Chem. Sci. 2020, 11 (42), 11419–11424 DOI: 10.1039/D0SC03904G.
  1. Huang, H.-T.; Zhu, L.; Ward, M. D.; Wang, T.; Chen, B.; Chaloux, B. L.; Wang, Q.; Biswas, A.; Gray, J. L.; Kuei, B.; et al. Nanoarchitecture through Strained Molecules: Cubane-Derived Scaffolds and the Smallest Carbon Nanothreads. J. Am. Chem. Soc. 2020, 142 (42), 17944–17955 DOI: 10.1021/jacs.9b12352.

  1. Stuyver, T.; Chen, B.; Zeng, T.; Geerlings, P.; De Proft, F.; Hoffmann, R. Do Diradicals Behave Like Radicals? Chem. Rev. 2019, 119 (21), 11291–11351

    DOI: 10.1021/acs.chemrev.9b00260

  1. Yuan, Q.; Tambornino, F.; Hinz, A.; Borden, W. T.; Goicoechea, J. M.; Chen, B.; Wang, X.-B. Photoelectron Spectroscopy and Theoretical Studies of PCSe-, AsCS-, AsCSe-, and NCSe-: Insights into the Electronic Structures of the Whole Family of ECX- Anions (E=N, P, As; X=O, S, Se). Angew. Chem. Int. Ed. 2019, 58 (42), 15062–15068 DOI: 10.1002/anie.201906904.
  1. Seidu, I.; Goel, P.; Wang, X.-G.; Chen, B.; Wang, X.-B.; Zeng, T. Vibronic interaction in CO3− photo-detachment: Jahn–Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries. Phys. Chem. Chem. Phys. 2019, 21 (17), 8679–8690 DOI: 10.1039/C9CP01352K.
  1. Cammi, R.; Chen, B.; Rahm, M. Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model. J. Comput. Chem. 2018, 39 (26), 2243–2250 DOI: 10.1002/jcc.25544.
  1. Wang, T.; Duan, P.; Xu, E.-S.; Vermilyea, B.; Chen, B.; Li, X.; Badding, J. V.; Schmidt-Rohr, K.; Crespi, V. H. Constraining Carbon Nanothread Structures by Experimental and Calculated Nuclear Magnetic Resonance Spectra. Nano Lett. 2018, 18 (8), 4934–4942 DOI: 10.1021/acs.nanolett.8b01736.
  1. Duan, P.; Li, X.; Wang, T.; Chen, B.; Juhl, S. J.; Koeplinger, D.; Crespi, V. H.; Badding, J. V.; Schmidt-Rohr, K. The Chemical Structure of Carbon Nanothreads Analyzed by Advanced Solid-State NMR. J. Am. Chem. Soc. 2018, 140 (24), 7658–7666 DOI: 10.1021/jacs.8b03733.
  1. Li, X.; Wang, T.; Duan, P.; Baldini, M.; Huang, H.-T.; Chen, B.; Juhl, S. J.; Koeplinger, D.; Crespi, V. H.; Schmidt-Rohr, K.; et al. Carbon Nitride Nanothread Crystals Derived from Pyridine. J. Am. Chem. Soc. 2018, 140 (15), 4969–4972 DOI: 10.1021/jacs.7b13247.
  1. Chen, B.; Wang, T.; Crespi, V. H.; Li, X.; Badding, J.; Hoffmann, R. All the Ways To Have Substituted Nanothreads. J. Chem. Theory Comput. 2018, 14 (2), 1131–1140 DOI: 10.1021/acs.jctc.7b00911.
  1. Li, X.; Baldini, M.; Wang, T.; Chen, B.; Xu, E.-S.; Vermilyea, B.; Crespi, V. H.; Hoffmann, R.; Molaison, J. J.; Tulk, C. A.; et al. Mechanochemical Synthesis of Carbon Nanothread Single Crystals. J. Am. Chem. Soc. 2017, 139 (45), 16343–16349 DOI: 10.1021/jacs.7b09311.
  1. Chen, G.; Zou, N.; Chen, B.; Sambur, J. B.; Choudhary, E.; Chen, P. Bimetallic Effect of Single Nanocatalysts Visualized by Super-Resolution Catalysis Imaging. ACS Cent. Sci. 2017, 3 (11), 1189–1197 DOI: 10.1021/acscentsci.7b00377.
  1. Li, L.; Lei, M.; Xie, Y.; Schaefer, H. F.; Chen, B.; Hoffmann, R. Stabilizing a different cyclooctatetraene stereoisomer. Proc. Natl. Acad. Sci. U.S.A. 2017, 114 (37), 9803–9808 DOI: 10.1073/pnas.1709586114.

  1. Chen, B.; Hoffmann, R.; Cammi, R. The Effect of Pressure on Organic Reactions in Fluids-a New Theoretical Perspective. Angew. Chem. Int. Ed 2017, 56 (37), 11126–11142

    DOI: 10.1002/anie.201705427

  1. Borden, W. T.; Hoffmann, R.; Stuyver, T.; Chen, B. Dioxygen: What Makes This Triplet Diradical Kinetically Persistent? J. Am. Chem. Soc. 2017, 139 (26), 9010–9018 DOI: 10.1021/jacs.7b04232.
  1. Hou, G.-L.; Chen, B.; Transue, W. J.; Yang, Z.; Grützmacher, H.; Driess, M.; Cummins, C. C.; Borden, W. T.; Wang, X.-B. Spectroscopic Characterization, Computational Investigation, and Comparisons of ECX- (E = As, P, and N; X = S and O) Anions. J. Am. Chem. Soc. 2017, 139 (26), 8922–8930 DOI: 10.1021/jacs.7b02984.
  1. Hou, G.-L.; Chen, B.; Transue, W. J.; Hrovat, D. A.; Cummins, C. C.; Borden, W. T.; Wang, X.-B. A Joint Experimental and Computational Study of the Negative Ion Photoelectron Spectroscopy of the 1-Phospha-2,3,4-triazolate Anion, HCPN3-. J. Phys. Chem. A 2016, 120 (31), 6228–6235 DOI: 10.1021/acs.jpca.6b06343.
  1. Hou, G.-L.; Chen, B.; Transue, W. J.; Hrovat, D. A.; Cummins, C. C.; Borden, W. T.; Wang, X.-B. Negative ion photoelectron spectroscopy of P2N3-: electron affinity and electronic structures of P2N3˙. Chem. Sci. 2016, 7 (7), 4667–4675 DOI: 10.1039/c5sc04667j.
  1. Chen, B.; Hrovat, D. A.; Borden, W. T. Calculations of the energies of the low-lying electronic states of dioxatrimethylenemethane (H2CCO2) and prediction of the negative ion photoelectron (NIPE) spectrum of its radical anion. J. Phys. Org. Chem. 2016, 30 (4), e3594 DOI: 10.1002/poc.3594.
  1. Bai, D.-C.; Yu, F.-L.; Wang, W.-Y.; Chen, D.; Li, H.; Liu, Q.-R.; Ding, C.-H.; Chen, B.; Hou, X.-L. Palladium/N-heterocyclic carbene catalysed regio and diastereoselective reaction of ketones with allyl reagents via inner-sphere mechanism. Nat. Commun. 2016, 7, 11806 DOI: 10.1038/ncomms11806.
  1. Hrovat, D. A.; Hou, G.-L.; Chen, B.; Wang, X.-B.; Borden, W. T. Negative ion photoelectron spectroscopy confirms the prediction that D3h carbon trioxide (CO3) has a singlet ground state. Chem. Sci. 2016, 7 (2), 1142–1150 DOI: 10.1039/c5sc03542b.

  1. Chen, B.; Hoffmann, R.; Ashcroft, N. W.; Badding, J.; Xu, E.; Crespi, V. Linearly Polymerized Benzene Arrays As Intermediates, Tracing Pathways to Carbon Nanothreads. J. Am. Chem. Soc. 2015, 137 (45), 14373–14386

    DOI: 10.1021/jacs.5b09053

  1. Ma, X.-P.; Shi, W.-M.; Mo, X.-L.; Li, X.-H.; Li, L.-G.; Pan, C.-X.; Chen, B.; Su, G.-F.; Mo, D.-L. Synthesis of α,β-Unsaturated N-Aryl Ketonitrones from Oximes and Diaryliodonium Salts: Observation of a Metal-Free N-Arylation Process. J. Org. Chem. 2015, 80 (20), 10098–10107 DOI: 10.1021/acs.joc.5b01716.
  1. Fukuzumi, S.; Ohkubo, K.; Ishida, M.; Preihs, C.; Chen, B.; Borden, W. T.; Kim, D.; Sessler, J. L. Formation of Ground State Triplet Diradicals from Annulated Rosarin Derivatives by Triprotonation. J. Am. Chem. Soc. 2015, 137 (31), 9780–9783 DOI: 10.1021/jacs.5b05309.
  1. Chen, B.; Hrovat, D. A.; West, R.; Deng, S. H. M.; Wang, X.-B.; Borden, W. T. The Negative Ion Photoelectron Spectrum of Cyclopropane-1,2,3-Trione Radical Anion, (CO)3•–— A Joint Experimental and Computational Study. J. Am. Chem. Soc. 2014, 136 (35), 12345–12354 DOI: 10.1021/ja505582k.
  1. Chen, B.; Scott, M. E.; Adams, B. A.; Hrovat, D. A.; Borden, W. T.; Lautens, M. Computational and 13C Investigations of the Diazadienes and Oxazadienes Formed via the Rearrangement of Methylenecyclopropyl Hydrazones and Oximes. Org. Lett. 2014, 16 (15), 3930–3933 DOI: 10.1021/ol501710m.
  1. Chen, B.; Hrovat, D. A.; Deng, S. H. M.; Zhang, J.; Wang, X.-B.; Borden, W. T. The Negative Ion Photoelectron Spectrum of meta-Benzoquinone Radical Anion (MBQ•–): A Joint Experimental and Computational Study. J. Am. Chem. Soc. 2014, 136 (9), 3589–3596 DOI: 10.1021/ja412433t.

  1. Chen, B.; Rogachev, A. Y.; Hrovat, D. A.; Hoffmann, R.; Borden, W. T. How to Make the σ0π2 Singlet the Ground State of Carbenes. J. Am. Chem. Soc. 2013, 135 (37), 13954–13964

    DOI: 10.1021/ja407116e

  1. Mo, D.-L.; Chen, B.; Ding, C.-H.; Dai, L.-X.; Ge, G.-C.; Hou, X.-L. Switch of Addition and Ring-Opening Reactions of Oxabicyclic Alkenes with Terminal Alkynes by sp2-C,P- and sp3-C,P-Palladacycle Catalysis. Organometallics 2013, 32 (16), 4465–4468 DOI: 10.1021/om400653x.
  1. Babinski, D. J.; Bao, X.; Arba, El, M.; Chen, B.; Hrovat, D. A.; Borden, W. T.; Frantz, D. E. Synchronized Aromaticity as an Enthalpic Driving Force for the Aromatic Cope Rearrangement. J. Am. Chem. Soc. 2012, 134 (39), 16139–16142 DOI: 10.1021/ja307213m.

  1. Chen, B.; Hou, X.-L.; Li, Y.-X.; Wu, Y.-D. Mechanistic Understanding of the Unexpected Meta Selectivity in Copper-Catalyzed Anilide C–H Bond Arylation. J. Am. Chem. Soc. 2011, 133 (20), 7668–7671

    DOI: 10.1021/ja201425e