2024
R. A. Cormanich, G. D. da Silva “Autobench V1.0: Benchmarking Automation for Electronic Structure Calculations” Journal of Chemical Information Modeling 2024 https://doi.org/10.1021/acs.jcim.4c00250
M. He, B. A. Piscelli, R. A. Cormanich and D. O’Hagan “Conformational Analysis Explores the Role of Electrostatic Nonclassical CF···HC Hydrogen Bonding Interactions in Selectively Halogenated Cyclohexanes” The Journal of Organic Chemistry 2024, 89, 4009-4018. https://doi.org/10.1021/acs.joc.3c02868
2023
G. Cariello, L. A. Zeoly, B. A. Piscelli, T. Lectka, R. A. Cormanich “The pitfalls of using JHF spin–spin coupling constants to infer hydrogen bond formation in organofluorine compounds” Chemical Communications 2023, 59, 14661-14664. https://doi.org/10.1039/D3CC05389J
N. G. Garrison, S. A. Harry, M. A. Siegler, G. Cariello, R. A. Cormanich, T. Lectka “The C-F⋅⋅⋅H-CF2 Interaction: A Combination of Hydrogen Bonding and n → σ* Stabilization” Journal of Fluorine Chemistry 2023, 272, 110191. https://doi.org/10.1016/j.jfluchem.2023.110191
L. S. Dobson, Q. Zhang, B. A. McKay, O. Oke, C. Isanbor, M. F. Khan, B. A. Piscelli, D. B. Cordes, R. A. Cormanich, C. D. Murphy, D. O’Hagan “Aryl (β,β′,β″-Trifluoro)-tert-butyl: A Candidate Motif for the Discovery of Bioactives” Organic Letters 2023, 25, 6802–6807. https://doi.org/10.1021/acs.orglett.3c02236
D. R. Silva, L. A. Zeoly, P. Vermeeren, R. A. Cormanich, T. A. Hamlin, C. F. Guerra, M. P. Freitas “Solvent effects on the sodium borohydride reduction of 2-halocyclohexanones” Journal of Physical Organic Chemistry 2023, 36, e4556. https://doi.org/10.1002/poc.4556
L. A. Zeoly, L. V. Acconcia, M. T. Rodrigues Jr., H. Santos, R. A. Cormanich, J. C. Paniagua, A. Moyano, F. Coelho “One-pot organocatalyzed synthesis of tricyclic indolizines” Organic & Biomolecular Chemistry 2023, 21, 3567–3581. https://doi.org/10.1039/D3OB00346A
B. A. Piscelli, D. O’Hagan, R. A. Cormanich “Contribution of Hyperconjugation and Inductive Effects to the Pseudo-anomeric Effect in 4-Substituted Methoxycyclohexanes” Journal of Physical Chemistry A 2023, 127, 724-728. https://doi.org/10.1021/acs.jpca.2c08090
2022
G. R. Gomes, E. Scopel, N. L. Rocha, M. C. Breitkreitz, R. A. Cormanich, C. A. Rezende, J. C. Pastre “Direct Ethyl Levulinate Production from Raw Lignocellulosic Biomass Mediated by a Novel Taurine-Based Imidazolium Ionic Liquid” ACS Sustainable Chemistry & Engineering 2022, 10, 15876-15888. https://doi.org/10.1021/acssuschemeng.2c05172
C. Yu, B. A. Piscelli, N. A. Maharik, D. B. Cordes, A. M. Z. Slawin, R. A. Cormanich, D. O’Hagan “Unexpected triaxial preferences in some all-syn 1,3,5-trifluorocyclohexanes” Chemical Communications 2022, 58, 12855-12858. https://doi.org/10.1039/D2CC05058G
J. N. Bezerra, J. P. M. Spadeto, J. K. Daré, W. P. Almeida, M. P. Freitas, R. A. Cormanich “In Silico Interactions of the Components from the Schinus terebinthifolius Extract with Human Tyrosinase” ChemPlusChem. 2022, 87, e202200109. https://doi.org/10.1002/cplu.202200109
T. J. Poskin, B. A. Piscelli, K. Yoshida, D. B. Cordes, A. M. Z. Slawin, R. A. Cormanich, S. Yamada, D. O’Hagan “Janus faced fluorocyclohexanes for supramolecular assembly: Synthesis and solid state structures of equatorial mono-, di- and tri alkylated cyclohexanes and with tri-axial C-F bonds to impart polarity.” Chemical Communications 2022, 58, 7968-7971. https://doi.org/10.1039/D2CC03010A
H. Zhang, R. A. Cormanich, T. Wirth “Chiral Ligands in Hypervalent Iodine Compounds: Synthesis and Structures of Binaphthyl-based λ3-Iodanes” Chemistry: A European Journal 2022, 28, e202103623. https://doi.org/10.1002/chem.202103623
M. L. Stivanin, R. D. C. Gallo, J. P. M. Spadeto, R. A. Cormanich, I. D. Jurberg “A Visible Light-Mediated Three-Component Strategy Based on the Ring-Opening of Cyclic Ethers with Aryldiazoacetates and Nucleophiles” Organic Chemistry Frontiers 2022, 9, 1321-1326. https://doi.org/10.1039/D1QO01780B
J. P. M. Spadeto, R. A. Cormanich, T. C. C. Franca, S. R. LaPlante, A. S. Goncalves “Docking and molecular dynamics studies of potential new leads against DBL3x derived from chondroitin sulfate A (CSA): a new approach for the treatment of malaria” Journal of Biomolecular Structure and Dynamics 2022, 40, 8384–8393https://doi.org/10.1080/07391102.2021.1911859
2021
M. Giovannetti, L. F. F. Bitencourt, R. A. Cormanich, S. Sauer “On the Unexpected Accuracy of the M06L Functional in the Calculation of 1JFC Spin−Spin Coupling Constants” Journal of Chemical Theory and Computation 2021, 17, 7712-7723. https://doi.org/10.1021/acs.jctc.1c00287
J. P. M. Spadeto, M. P. Freitas, R. A. Cormanich “Fluorinated dihydropyridines as candidates to block L-type voltage-dependent calcium channels” Journal of Biomolecular Structure and Dynamics 2021 https://doi.org/10.1080/07391102.2021.1989039
L. H. Simões, R. A. Cormanich “Challenges in studying steric interactions in highly strained perhalogenated alkanes and silanes” International Journal of Quantum Chemistry 2021, 121, e26785. https://doi.org/10.1002/qua.26785
V. C. Port, R. A. Cormanich “There and back again: the role of hyperconjugation in the fluorine gauche effect” Physical Chemistry Chemical Physics 2021, 23, 17329-17337. https://doi.org/10.1039/D1CP02806E
J. Clark, D. O’Hagan, S. Guldin, A. Slawin, D. B. Cordes, C. Yu, R. A. Cormanich, R. Neyyappadath, A. Geddis, A. Taylor, B. A. Piscelli “Supramolecular packing of alkyl substituted Janus face all-cis 2,3,4,5,6-pentafluorocyclohexyl motifs” Chemical Science 2021, 12, 9712-9719. https://doi.org/10.1039/D1SC02130C
B. A. Piscelli, D. O’Hagan, R. A. Cormanich “The contribution of non-classical CHax···OC hydrogen bonds to the anomeric effect in fluoro and oxa-methoxycyclohexanes” Physical Chemistry Chemical Physics 2021, 23, 5845-5851. https://doi.org/10.1039/D0CP06646J
V. C. Port; L. A. Zeoly; F. Coelho; R. A Cormanich “Through Space JHF Spin-Spin Coupling Constant Transmission Pathways in 2-(Trifluoromethyl)thiophenol: formation of unusual stabilizing bifurcated CF∙∙∙HS and CF∙∙∙SH interactions” Physical Chemistry Chemical Physics 2021, 23, 9080-9088. https://doi.org/10.1039/D0CP05887D
P. H. Vendramini; L. A. Zeoly; R. A. Cormanich; M. Buehl; M. N. Eberlin; B. R. V. Ferreira “Unveiling the mechanism of N‐methylation of indole with dimethylcarbonate using either DABCO or DBU as catalyst” Journal of Mass Spectrometry 2021, 56, e4707. https://doi.org/10.1002/jms.4707
2020
M. A. S. Afonso; R. A. Cormanich “The preferred geometry of hydroperoxides is the result of an interplay between electrostatic and hyperconjugative effects” Physical Chemistry Chemical Physics 2020, 22, 27173-27177. https://doi.org/10.1039/D0CP04688D
R. A. Cormanich; L. A. Zeoly; H. Santos; N. S. Camilo; M. Bühl, F. Coelho, “Origin of the Diastereoselectivity of the Heterogeneous Hydrogenation of a Substituted Indolizine” The Journal of Organic Chemistry 2020, 85, 11541−11548. https://doi.org/10.1021/acs.joc.0c01338
B. A Piscelli; W. Sanders; C. Yu; N. A. Maharik; T. Lebl; R. A Cormanich; D. O’Hagan, “Fluorine induced pseudo anomeric effects in methoxycyclohexanes through electrostatic 1,3 diaxial interactions.”, Chemistry: A European Journal 2020, 6, 11989 –11994. https://doi.org/10.1002/chem.202003058
A. F. da Silva, M. A. S. Afonso, R. A. Cormanich, I. D. Jurberg, “Room Temperature Coupling of Aryldiazoacetates with Boronic Acids Enhanced by Blue Light Irradiation.”, Chemistry: A European Journal 2020, 26, 5648. https://doi.org/10.1002/chem.201905812
D. R. Silva, L. A. Zeoly, R. A. Cormanich, C. F. Guerra, M. P. Freitas “Evaluation of the Alicyclic Gauche Effect in 2–Fluorocyclohexanone Analogs: a Combined NMR and DFT Study”, European Journal of Organic Chemistry 2020, 884-890. https://doi.org/10.1002/ejoc.201901815
L. H. Simões, R. A. Cormanich “Stereoelectronic effects in multivicinal fluoroalkanes and conformational implications”, European Journal of Organic Chemistry 2020, 501-505. https://doi.org/10.1002/ejoc.201901780
2019
L. A. Zeoly, F. Coelho, R. A. Cormanich “An Intramolecular H-Bond Is Formed in 2-Fluorophenol and 2-Fluorothiophenol, but It May Not Be the Main Pathway of The JFH Coupling Constant Transmission”, Journal of Physical Chemistry A 2019, 123, 10072-10078.https://doi.org/10.1021/acs.jpca.9b07970
A. A. G. Fernandes, A. F. da Silva, C. Y. Okada Jr., V. Suzukawa, R. A. Cormanich, I. D. Jurberg “General Platform for the Conversion of Isoxazol-5-ones to 3,5-Disubstituted Isoxazoles via Nucleophilic Substitutions and Palladium Catalyzed Cross-Coupling Strategies”, European Journal of Organic Chemistry 2019, 3022-3034. https://doi.org/10.1002/ejoc.201900187
L. A. F. Andrade, L. A. Zeoly, R. A. Cormanich, M. P. Freitas “Conformational signature of Ishikawa´ s reagent using NMR information from diastereotopic fluorines”, Beilstein Journal of Organic Chemistry 2019, 15, 506-512. https://doi.org/10.3762/bjoc.15.44
2018
F. A. Martins, L. A. Zeoly, R. A. Cormanich, M. P. Freitas “Solution conformations for the flexible 1-chloro-1, 1-difluoro-2-pentanol unveiled using multinuclear magnetic resonance”, Tetrahedron 2018, 74, 880-883. https://doi.org/10.1002/ejoc.201800528
F. de Souza Fernandes, R. A. Cormanich, L. A. Zeoly, A. L. B. Formiga, F. Coelho”Employing Small Polyfunctionalized Molecules for a Diastereoselective Synthesis of Highly Substituted Indolines”, European Journal of Organic Chemistry 2018, 24, 3211-3223. https://doi.org/10.1002/ejoc.201800528
L. Ahmed, Y. Zhang, E. Block, M. Buehl, M. J. Corr, Rodrigo A. Cormanich, S. Gundala, H. Matsunami, D. O’Hagan, M. Ozbil, Y. Pan, S. Sekharan, N. Ten, M. Wang, M. Yang, Q. Zhang, R. Zhang, V. S. Batista, H. Zhuang “Molecular mechanism of activation of human musk receptors OR5AN1 and OR1A1 by (R)-muscone and diverse other musk-smelling compounds”, Proceedings of the National Academy of Sciences 2018, 115, E3950-E3958. https://doi.org/10.1073/pnas.171302611
J. G. P. Mendonça, S. A. Fernandes, R. A. Cormanich, M. P. Freitas “Anion effect on the conformational equilibrium of sulfamide and its N,N′‐diindolyl derivative: Insights on anion transportation”, Journal of Physical Organic Chemistry 2018, e3850. https://doi.org/10.1002/poc.3850
2017
R. A. Cormanich, D. O’Hagan, M. Bühl “Hyperconjugation Is the Source of Helicity in Perfluorinated n‐Alkanes”, Angewandte Chemie 2017, 129 (27), 7975-7978. https://doi.org/10.1002/ange.201704112
L. A. F. Andrade, J. M. Silla, R. A. Cormanich, M. P. Freitas “Infrared Fingerprints of nN → σ*NH Hyperconjugation in Hydrazides”, The Journal of organic chemistry 2017, 82 (23), 12181-12187. https://doi.org/10.1021/acs.joc.7b01985