Publications

Articles

(37) Morales-Pumarino, D.; Barquera-Lozada, J. E. Electron Density and Its Reduced Density Gradient in the Study of π–π Interactions. International Journal of Quantum Chemistry 2023, 123 (18), e27051. https://doi.org/10.1002/qua.27051.

(36) Díaz-Salazar, H.; Medina-Mercado, I.; Salvador-Reyes, R.; Barquera-Lozada, J. E.; Martínez-Otero, D.; Porcel, S. Oxy- and Chloroarylation Pathways in Gold-Mediated Cyclization of 2-Aminoaryl-3-Arylpropargyl-Benzenesulfonamides. Chemistry – A European Journal 2023, n/a (n/a), e202302074. https://doi.org/10.1002/chem.202302074.

(35) A. Resendiz-Lara, D.; Rosas-Sánchez, A.; Hashizume, D.; E. Barquera-Lozada, J.; Alfredo Toscano, R.; G. López-Cortés, J.; Carmen Ortega-Alfaro, M. Synthesis of (μ 2 ,η 3 -Allyl-η 5 -Oxapentadienyl)Diiron Pentacarbonyl Complexes, an Unusual Reaction Product from η 4 -(Vinylketene)Fe(CO) 3 Complexes: Structure and Electron Density Distribution Analysis. Dalton Transactions 2023, 52 (9), 2722–2734. https://doi.org/10.1039/D2DT03700A.

(34) Merino-García, M. del R.; Soriano-Agueda, L. A.; Guzmán-Hernández, J. de D.; Martínez-Otero, D.; Landeros Rivera, B.; Cortés-Guzmán, F.; Barquera-Lozada, J. E.; Jancik, V. Benzene and Borazine, so Different, yet so Similar: Insight from Experimental Charge Density Analysis. Inorg. Chem. 2022, 61 (18), 6785–6798. https://doi.org/10.1021/acs.inorgchem.1c03923.

(33) Martínez-Velázquez, D.; Ledesma-Olvera, L. G.; Martínez-Otero, D.; Barquera-Lozada, J. E.; Zúñiga-Villarreal, N. Synthesis of 6-Mercapto-2-Phosphinoylpyridines and Their Rhenium Carbonyl Derivatives. Inorganica Chimica Acta 2022, 543, 121185. https://doi.org/10.1016/j.ica.2022.121185.

(32) González-López, V.; A. Resendiz-Lara, D.; Rosas-Sánchez, A.; G. Ledesma-Olvera, L.; Daran, J.-C.; E. Barquera-Lozada, J.; G. López-Cortés, J.; Carmen Ortega-Alfaro, M. Iodine-Promoted Insertion of the Oxygen Atom from Water in η 4 -Vinylketene[Fe(CO) 3 ] Complexes. Dalton Transactions 2022, 51 (17), 6868–6875. https://doi.org/10.1039/D2DT00674J.

(31) Buendía, F.; Pham, H. T.; Barquera-Lozada, J. E.; Sanchez, M. R. B.; Nguyen, M. T. Formation of the Quasi-Planar B56 Boron Cluster: Topological Path from B12 and Disk Aromaticity. Phys. Chem. Chem. Phys. 2022, 24 (36), 21822–21832. https://doi.org/10.1039/D2CP02571J.

(30) Casiano-González, R.; Barquera-Lozada, J. E. Are Metallacyclopentadienes Always Non-Aromatic? Chemistry 2021, 3 (4), 1302–1313. https://doi.org/10.3390/chemistry3040094.

(29) Guzmán-Espinoza, C. V.; Ledesma-Olvera, L. G.; Barquera-Lozada, J. E. Effect of Spectator Ligands on Haptotropic Rearrangements of Metal-Azulene Complexes. Eur. J. Inorg. Chem. 2021, 2021 (44), 4579–4585. https://doi.org/10.1002/ejic.202100669.

(28) Medina-Mercado, I.; Colin-Molina, A.; Barquera-Lozada, J. E.; Rodríguez-Molina, B.; Porcel, S. Gold-Catalyzed Ascorbic Acid-Induced Arylative Carbocyclization of Alkynes with Aryldiazonium Tetrafluoroborates. ACS Catal. 2021, 11 (15), 8968–8977. https://doi.org/10.1021/acscatal.1c01826.

(27) Tamez-Fernández, J. F.; Soto-Suárez, F. M.; Estrada-Chavarría, Y. D.; Quijano-Quiñones, R. F.; Toscano, R. A.; Cuétara-Guadarrama, F.; Duarte-Alaniz, V.; Ibarra-Rivera, T. R.; Quiroz-García, B.; Martínez-Otero, D.; Ramírez-Gualito, K.; Barquera-Lozada, J. E.; Rivas-Galindo, V. M.; Cuevas, G. Effect of the NO → Π*C═O Interaction on the Conformational Preference of 1,3-Diketones: A Case Study of Riolozatrione Derivatives. J. Org. Chem. 2021, 86 (14), 9540–9551. https://doi.org/10.1021/acs.joc.1c00847.

(26) Barquera‐Lozada, J. E. How to Bend a Cumulene. Chem. – Eur. J. 2020, 26 (20), 4633–4639. https://doi.org/10.1002/chem.202000025.

(25) Rico-Sotomayor, E. M.; Barquera-Lozada, J. E. Triangulenes and Their Ions: Reaching the Limits of Clar’s Rule. Phys. Chem. Chem. Phys. 2020, 22, 24704–24711. https://doi.org/10.1039/D0CP03305G.

(24) Carpio‐Martínez, P.; Barquera‐Lozada, J. E.; Pendás, A. M.; Cortés‐Guzmán, F. Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions. ChemPhysChem 2020, 21 (3), 194–203. https://doi.org/10.1002/cphc.201900769.

(23) Gryl, M.; Ostrowska, K.; Barquera-Lozada, J. E.; Stadnicka, K. M. Unveiling the Impact of Aggregation on Optical Anisotropy of Triazaacephenanthrylene Single Crystals. A Combined Quantum Crystallography and Conceptual Density Functional Theory Approach. J. Phys. Chem. A 2020, 124 (15), 2931–2941. https://doi.org/10.1021/acs.jpca.9b10651.

(22) Medina‐Mercado, I.; Asomoza‐Solís, E. O.; Martínez‐González, E.; Ugalde‐Saldívar, V. M.; Ledesma‐Olvera, L. G.; Barquera‐Lozada, J. E.; Gómez‐Vidales, V.; Barroso‐Flores, J.; Frontana‐Uribe, B. A.; Porcel, S. Ascorbic Acid as an Aryl Radical Inducer in the Gold-Mediated Arylation of Indoles with Aryldiazonium Chlorides. Chem. – Eur. J. 2020, 26 (3), 634–642. https://doi.org/10.1002/chem.201904413.

(21) Barquera‐Lozada, J. E. Vorticity: Simplifying the Analysis of the Current Density. J. Comput. Chem. 2019, 40 (30), 2602–2610. https://doi.org/10.1002/jcc.26018.

(20) Anzaldo, B.; Sharma, P.; Gutiérrez Pérez, R.; Villamizar C, C. P.; Barquera-Lozada, J. E.; Toscano, A.; Gaviño, R.; Portillo, O. Ruthenocenyl Phosphinated Chalcones and Their Pt(II) and Pd(II) Complexes: Usual Bidentate [PO] and Unusual Tridentate [PCO] Coordination. Inorganica Chim. Acta 2019, 497, 119074. https://doi.org/10.1016/j.ica.2019.119074.

(19) Barquera‐Lozada, J. E. The Vorticity of the Current Density Tensor and 3D-Aromaticity. Int. J. Quantum Chem. 2019, 119 (8), e25848. https://doi.org/10.1002/qua.25848.

(18) Gutiérrez‐Arzaluz, L.; Ramírez‐Palma, D. I.; Ramírez‐Palma, L. G.; Barquera‐Lozada, J. E.; Peon, J.; Cortés‐Guzmán, F. Origin of the Photoinduced Geometrical Change of Copper(I) Complexes from the Quantum Chemical Topology View. Chem. – Eur. J. 2019, 25 (3), 775–784. https://doi.org/10.1002/chem.201804596.

(17) Solís-Huitrón, J.; Zúñiga-Villarreal, N.; Martínez-Otero, D.; Barquera-Lozada, J. E. Delocalized and Localized Donating–Accepting Mn–C Interactions in Half-Sandwich Cyclopentadienyl and Pentadienyl Complexes. Dalton Trans. 2017, 46 (21), 6958–6967. https://doi.org/10.1039/C7DT00499K.

(16) Martínez-Vargas, S.; Dorazco-González, A.; Hernández-Ortega, S.; Toscano, R. A.; Barquera-Lozada, J. E.; Valdés-Martínez, J. Interaction between Aromatic Rings as Organizing Tools and Semi-Coordination in Cu(II) Compounds. CrystEngComm 2017, 19 (31), 4595–4604. https://doi.org/10.1039/C7CE00871F.

(15) Meixner, P.; Batke, K.; Fischer, A.; Schmitz, D.; Eickerling, G.; Kalter, M.; Ruhland, K.; Eichele, K.; Barquera-Lozada, J. E.; Casati, N. P. M.; et al. J(Si,H) Coupling Constants of Activated Si–H Bonds. J. Phys. Chem. A 2017, 121 (38), 7219–7235. https://doi.org/10.1021/acs.jpca.7b05830.

(14) Barquera-Lozada, J. E.; Cuevas, G. Are Boat Transition States Likely to Occur in Cope Rearrangements? A DFT Study of the Biogenesis of Germacranes. Beilstein J. Org. Chem. 2017, 13 (1), 1969–1976. https://doi.org/10.3762/bjoc.13.192.

(13) Sánchez-Rodríguez, E. P.; Hochberger-Roa, F.; Corona-Sánchez, R.; Barquera-Lozada, J. E.; Toscano, R. A.; Urrutigoïty, M.; Gouygou, M.; Ortega-Alfaro, M. C.; López-Cortés, J. G. Chiral bidentate [N,S]-ferrocene ligands based on a thiazoline framework. Synthesis and use in palladium-catalyzed asymmetric allylic alkylation. Dalton Trans. 2017, 46 (5), 1510–1519 DOI: 10.1039/C6DT04119A.

(12) Barquera-Lozada, J. E. Torquoselectivity in Cyclobutene Ring Openings and the Interatomic Interactions That Control Them. J. Phys. Chem. A 2016, 120 (42), 8450–8460 DOI: 10.1021/acs.jpca.6b08771.

(11) Huidobro-Meezs, I. L.; Segovia-Poncelis, M.; Barquera-Lozada, J. E. The Role of Bulkiness in Haptotropic Shifts of Metal–Cumulene Complexes. Eur. J. Inorg. Chem. 2016, 2016 (26), 4226–4233 DOI: 10.1002/ejic.201600635.

(10) Scherer, W.; Meixner, P.; Batke, K.; Barquera-Lozada, J. E.; Ruhland, K.; Fischer, A.; Eickerling, G.; Eichele, K. J(Si,H) Coupling Constants in Nonclassical Transition-Metal Silane Complexes. Angew. Chem. Int. Ed. 2016, 55 (38), 11673–11677 DOI: 10.1002/anie.201604001.

(9) Hernández-Lima, J. G.; Barquera-Lozada, J. E.; Cuevas, G.; Cortés-Guzmán, F. The role of induced current density in Steroelectronic effects: Perlin effect. J. Comput. Chem. 2015, 36 (21), 1573–1578 DOI: 10.1002/jcc.23965.

(8) Eckstein, N.; Krüger, I.; Bachhuber, F.; Weihrich, R.; Barquera-Lozada, J. E.; van Wüllen, L.; Nilges, T. Low-activated Li-ion mobility and metal to semiconductor transition in CdP 2 @Li phases. J Mater Chem A 2015, 3 (12), 6484–6491 DOI: 10.1039/C5TA00471C.

(7) Scherer, W.; Dunbar, A. C.; Barquera-Lozada, J. E.; Schmitz, D.; Eickerling, G.; Kratzert, D.; Stalke, D.; Lanza, A.; Macchi, P.; Casati, N. P. M.; et al. Anagostic Interactions under Pressure: Attractive or Repulsive? Angew. Chem. 2015, 127 (8), 2535–2539 DOI: 10.1002/ange.201410532.

(6) Scherer, W.; Meixner, P.; Barquera-Lozada, J. E.; Hauf, C.; Obenhuber, A.; Brück, A.; Wolstenholme, D. J.; Ruhland, K.; Leusser, D.; Stalke, D. A Unifying Bonding Concept for Metal Hydrosilane Complexes. Angew. Chem. Int. Ed. 2013, 52 (23), 6092–6096 DOI: 10.1002/anie.201210224.

(5) Barquera-Lozada, J. E.; Obenhuber, A.; Hauf, C.; Scherer, W. On the Chemical Shifts of Agostic Protons. J. Phys. Chem. A 2013, 117 (20), 4304–4315 DOI: 10.1021/jp4013174.

(4) Hauf, C.; Barquera-Lozada, J. E.; Meixner, P.; Eickerling, G.; Altmannshofer, S.; Stalke, D.; Zell, T.; Schmidt, D.; Radius, U.; Scherer, W. Remanent Si–H Interactions in Late Transition Metal Silane Complexes. Z. Für Anorg. Allg. Chem. 2013, 639 (11), 1996–2004 DOI: 10.1002/zaac.201200525.

(3) Barquera-Lozada, J. E.; Cuevas, G. Role of Carbocation’s Flexibility in Sesquiterpene Biosynthesis: Computational Study of the Formation Mechanism of Terrecyclene. J. Org. Chem. 2011, 76 (6), 1572–1577 DOI: 10.1021/jo101869z.

(2) Barquera-Lozada, J. E.; Quiroz-García, B.; Quijano, L.; Cuevas, G. Conformational Properties of the Germacradienolide 6-Epidesacetyllaurenobiolide by Theory and NMR Analyses. J. Org. Chem. 2010, 75 (7), 2139–2146 DOI: 10.1021/jo902170w.

(1) Barquera-Lozada, J. E.; Cuevas, G. Biogenesis of Sesquiterpene Lactones Pseudoguaianolides from Germacranolides: Theoretical Study on the Reaction Mechanism of Terminal Biogenesis of 8-Epiconfertin. J. Org. Chem. 2009, 74 (2), 874–883 DOI: 10.1021/jo802445n.

Book Chapters

(2) Barquera-Lozada, J. E. Chapter 12 - Scalar and Vector Fields Derived from Magnetically Induced Current Density. In Advances in Quantum Chemical Topology Beyond QTAIM; Rodríguez, J. I., Cortés-Guzmán, F., Anderson, J. S. M., Eds.; Elsevier, 2023; pp 335–357.

(1) Barquera-Lozada, J. E.; Cuevas, G., Computational Simulation of the terminal Biogenesis of Sesquiterpenes: The case of 8-Epiconfertine. In Quantum Biochemistry, Matta, C. F., Ed. Wiley VHC; 2010.