Woods, R. C.; McMahon, R. J.; Esselman, B. J.; Zdanovskaia, M. A.; Styers, W. H.; Owen, A. N.; Kougias, S. M.; Billinghurst, B. E.; Zhao, J. B., Millimeter-Wave and High-Resolution Infrared Spectroscopy of 2-Furonitrile-A Highly Polar Substituted Furan. J. Phys. Chem. A 2023, 127 (8), 1909-1922. 10.1021/acs.jpca.2c08911
Smith, H. H.; Esselman, B. J.; Wood, S. A.; Stanton, J. F.; Woods, R. C.; McMahon, R. J., Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene. J. Chem. Phys. 2023, 158 (24). 10.1063/5.0154770
Dorman, P. M.; Esselman, B. J.; Changala, P. B.; McCarthy, M. C.; Woods, R. C.; McMahon, R. J., Rotational spectra of twenty-one vibrational states of Cl-35 -and Cl-37 -chlorobenzene. J. Mol. Spectrosc. 2023, 394. 10.1016/j.jms.2023.111776
Owen, A. N.; Esselman, B. J.; Woods, R. C.; McMahon, R. J., Carbon Condensation via 4+2 Cycloaddition of Highly Unsaturated Carbon Chains. J. Phys. Chem. A 2023, 127 (19), 4277-4290. 10.1021/acs.jpca.3c00617
Zdanovskaia, M. A.; Franke, P. R.; Esselman, B. J.; Billinghurst, B. E.; Zhao, J. B.; Stanton, J. F.; Woods, R. C.; McMahon, R. J., Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants. J. Chem. Phys. 2023, 158 (4), 044301. 10.1063/5.0137340
Smith, H. H.; Esselman, B. J.; Zdanovskaia, M. A.; Woods, R. C.; McMahon, R. J., The 130-500 GHz rotational spectrum of 2-cyanopyrimidine. J. Mol. Spectrosc. 2023, 391. 10.1016/j.jms.2023.111737
Zdanovskaia, M. A.; Esselman, B. J.; Kougias, S. M.; Amberger, B. K.; Stanton, J. F.; Woods, R. C.; McMahon, R. J., Precise equilibrium structures of 1H- and 2H-1,2,3-triazoles (C2H3N3) by millimeter-wave spectroscopy. J. Chem. Phys. 2022, 157 (8). 10.1063/5.0097750
Stowe, R. L.; Esselman, B. J., The Picture Is Not the Point: Toward Using Representations as Models for Making Sense of Phenomena. J. Chem. Educ. 2022. 10.1021/acs.jchemed.2c00464
Esselman, B. J.; Ellison, A. J.; Hill, N. J., Using Computational Chemistry to Rationalize the Diastereoselectivity of the Borohydride Reduction of Benzoin. J. Chem. Educ. 2022, 99 (11), 3757-3764. 10.1021/acs.jchemed.2c00828
Zdanovskaia, M. A.; Martin-Drumel, M. A.; Kisiel, Z.; Pirali, O.; Esselman, B. J.; Woods, R. C.; McMahon, R. J., The eight lowest-energy vibrational states of benzonitrile: analysis of Coriolis and Darling-Dennison couplings by millimeter-wave and far-infrared spectroscopy. J. Mol. Spectrosc. 2022, 383. 10.1016/j.jms.2021.111568
Smith, H. H.; Kougias, S. M.; Esselman, B. J.; Woods, R. C.; McMahon, R. J., Synthesis, Purification, and Rotational Spectroscopy of 1-Cyanocyclobutene (C5H5N). J. Phys. Chem. A 2022, 126 (12), 1980-1993. 10.1021/acs.jpca.2c00384
Dorman, P. M.; Esselman, B. J.; Changala, P. B.; Kougias, S. M.; McCarthy, M. C.; Woods, R. C.; McMahon, R. J., Rotational spectrum of anti- and gauche-4-cyano-1-butyne (C5H5N)-An open-chain isomer of pyridine. J. Mol. Spectrosc. 2022, 385. 10.1016/j.jms.2022.111604
Zdanovskaia, M. A.; Esselman, B. J.; Kougias, S. M.; Patel, A. R.; Woods, R. C.; McMahon, R. J., The 130-360 GHz rotational spectrum of syn-2-cyano-1,3-butadiene (C5H5N) – a molecule of astrochemical relevance. Mol. Phys. 2021. 10.1080/00268976.2021.1964629
Zdanovskaia, M. A.; Dorman, P. M.; Orr, V. L.; Owen, A. N.; Kougias, S. M.; Esselman, B. J.; Woods, R. C.; McMahon, R. J., Rotational Spectra of Three Cyanobutadiene Isomers (C5H5N) of Relevance to Astrochemistry and Other Harsh Reaction Environments. Journal of the American Chemical Society 2021, 143 (25), 9551-9564. 10.1021/jacs.1c03777
Owen, A. N.; Zdanovskaia, M. A.; Esselman, B. J.; Stanton, J. F.; Woods, R. C.; McMahon, R. J., Semi-Experimental Equilibrium (r(e)(SE)) and Theoretical Structures of Pyridazine (o-C4H4N2). J. Phys. Chem. A 2021, 125 (36), 7976-7987. 10.1021/acs.jpca.1c06187
Orr, V. L.; Ichikawa, Y.; Patel, A. R.; Kougias, S. M.; Kobayashi, K.; Stanton, J. F.; Esselman, B. J.; Woods, R. C.; McMahon, R. J., Precise equilibrium structure determination of thiophene (c-C4H4S) by rotational spectroscopy-Structure of a five-membered heterocycle containing a third-row atom. J. Chem. Phys. 2021, 154 (24). 10.1063/5.0055267
Esselman, B. J.; Zdanovskaia, M. A.; Owen, A. N.; Stanton, J. F.; Woods, R. C.; McMahon, R. J., Precise equilibrium structure of thiazole (c-C3H3NS) from twenty-four isotopologues. J. Chem. Phys. 2021, 155 (5). 10.1063/5.0057221
Esselman, B. J.; Zdanovskaia, M. A.; Adkins, T. K.; Billinghurst, B. E.; Zhao, J. B.; Woods, R. C.; McMahon, R. J., Millimeter-wave and infrared spectroscopy of thiazole (c-C3H3NS) in its ground state and lowest-energy vibrationally excited states (v(18), v(17), and v13). J. Mol. Spectrosc. 2021, 379. 10.1016/j.jms.2021.111493
Esselman, B. J.; Kougias, S. M.; Zdanovskaia, M. A.; Woods, R. C.; McMahon, R. J., Synthesis, Purification, and Rotational Spectroscopy of (Cyanomethylene)Cyclopropane-An Isomer of Pyridine. J. Phys. Chem. A 2021, 125 (25), 5601-5614. 10.1021/acs.jpca.1c03246
Esselman, B. J.; Hill, N. J.; Ellison, A. J., An Improved Mechanistic Interpretation of the Acid-Catalyzed Dehydration of Methylcyclohexanols. J. Chem. Educ. 2021, 98 (10), 3218-3225. 10.1021/acs.jchemed.1c00205
Stowe, R. L.; Esselman, B. J.; Ralph, V. R.; Ellison, A. J.; Martell, J. D.; DeGlopper, K. S.; Schwarz, C. E., Impact of Maintaining Assessment Emphasis on Three-Dimensional Learning as Organic Chemistry Moved Online. J. Chem. Educ. 2020, 97 (9), 2408-2420. 10.1021/acs.jchemed.0c00757
Kougias, S. M.; Knezz, S. N.; Owen, A. N.; Sanchez, R. A.; Hyland, G. E.; Lee, D. J.; Patel, A. R.; Esselman, B. J.; Woods, R. C.; McMahon, R. J., Synthesis and Characterization of Cyanobutadiene Isomers-Molecules of Astrochemical Significance. J. Org. Chem. 2020, 85 (9), 5787-5798. 10.1021/acs.joc.9b03388
Heim, Z. N.; Amberger, B. K.; Esselman, B. J.; Stanton, J. F.; Woods, R. C.; McMahon, R. J., Molecular structure determination: Equilibrium structure of pyrimidine (m-C4H4N2) from rotational spectroscopy (r(e)(SE)) and high-level ab initio calculation (r(e)) agree within the uncertainty of experimental measurement. J. Chem. Phys. 2020, 152 (10). 10.1063/1.5144914
Esselman, B. J.; Hofstetter, H.; Ellison, A. J.; Fry, C. G.; Hill, N. J., S(N)1, E1, and E2 Reactions of tert-Amyl Compounds: Improved Analysis Using Computational Chemistry and ASAP-HSQC NMR Spectroscopy. J. Chem. Educ. 2020, 97 (8), 2280-2285. 10.1021/acs.jchemed.0c00071
Dorman, P. M.; Esselman, B. J.; Woods, R. C.; McMahon, R. J., An analysis of the rotational ground state and lowest-energy vibrationally excited dyad of 3-cyanopyridine: Low symmetry reveals rich complexity of perturbations, couplings, and interstate transitions. J. Mol. Spectrosc. 2020, 373. 10.1016/j.jms.2020.111373
Dorman, P. M.; Esselman, B. J.; Park, J. E.; Woods, R. C.; McMahon, R. J., Millimeter-wave spectrum of 4-cyanopyridine in its ground state and lowest-energy vibrationally excited states, nu(20) and nu(30). J. Mol. Spectrosc. 2020, 369. 10.1016/j.jms.2020.111274
Zdanovskaia, M. A.; Esselman, B. J.; Woods, R. C.; McMahon, R. J., The 130-370 GHz rotational spectrum of phenyl isocyanide (C6H5NC). J. Chem. Phys. 2019, 151 (2). 10.1063/1.5100805
Higgins, P. M.; Esselman, B. J.; Zdanovskaia, M. A.; Woods, R. C.; McMahon, R. J., Millimeter-wave spectroscopy of the chlorine isotopologues of chloropyrazine and twenty-two of their vibrationally excited states. J. Mol. Spectrosc. 2019, 364. 10.1016/j.jms.2019.111179
Esselman, B. J.; Zdanovskaia, M. A.; Woods, R. C.; McMahon, R. J., Millimeter-wave spectroscopy of the chlorine isotopologues of 2-chloropyridine and twenty-three of their vibrationally excited states. J. Mol. Spectrosc. 2019, 365. 10.1016/j.jms.2019.111206
Esselman, B. J.; Hill, N. J., Integrating Computational Chemistry into an Organic Chemistry Laboratory Curriculum Using WebMO. In Using Computational Methods To Teach Chemical Principles, American Chemical Society: Washington D.C., 2019; pp 139–162. 10.1021/bk-2019-1312.ch011
Esselman, B. J.; Block, S. B., VSEPR-Plus: Correct Molecular and Electronic Structures Can Lead to Better Student Conceptual Models. J. Chem. Educ. 2019, 96 (1), 75-81. 10.1021/acs.jchemed.8b00316
Zdanovskaia, M. A.; Schwarz, C. E.; Habib, A. D.; Hill, N. J.; Esselman, B. J., Access to Computational Chemistry for Community Colleges via WebMO. J. Chem. Educ. 2018, 95 (11), 1960-1965. 10.1021/acs.jchemed.8b00310
Zdanovskaia, M. A.; Esselman, B. J.; Lau, H. S.; Bates, D. M.; Woods, R. C.; McMahon, R. J.; Kisiel, Z., The 103-360 GHz rotational spectrum of benzonitrile, the first interstellar benzene derivative detected by radioastronomy. J. Mol. Spectrosc. 2018, 351, 39-48. 10.1016/j.jms.2018.06.004
Esselman, B. J.; Hill, N. J., Revisiting the Bleach Oxidation of 4-tert-Butylcyclohexanol. The Chemical Educator 2018, 23, 23-27.
Walters, N. A.; Amberger, B. K.; Esselman, B. J.; Woods, R. C.; McMahon, R. J., Millimeter-wave spectroscopy of syn formyl azide (HC(O)N-3) in seven vibrational states. J. Mol. Spectrosc. 2017, 331, 71-81. 10.1016/j.jms.2016.11.011
Orr, V. L.; Esselman, B. J.; Dorman, P. M.; Amberger, B. K.; Guzei, I. A.; Woods, R. C.; McMahon, R. J., Millimeter-Wave Spectroscopy, X-ray Crystal Structure, and Quantum Chemical Studies of Diketene: Resolving Ambiguities Concerning the Structure of the Ketene Dimer. J. Phys. Chem. A 2016, 120 (39), 7753-7763. 10.1021/acs.jpca.6b07610
Esselman, B. J.; Hill, N. J.; Tucker, W. B.; Zdanovskaia, M. A.; Habib, A. D., Deeper Analysis of the EAS Nitration of Bromobenzene: A Computational and Spectroscopic Study for the Undergraduate Organic Laboratory. The Chemical Educator 2016, 21, 166-172.
Esselman, B. J.; Hill, N. J., Integration of Computational Chemistry into the Undergraduate Organic Chemistry Laboratory Curriculum. J. Chem. Educ. 2016, 93 (5), 932-936. 10.1021/acs.jchemed.5b00815
Li, H. M.; Li, D. Q.; Zeng, X. Q.; Liu, K.; Beckers, H.; Schaefer, H. F.; Esselman, B. J.; McMahon, R. J., Toward Understanding the Decomposition of Carbonyl Diazide (N-3)(2)C=O and Formation of Diazirinone cycl-N2CO: Experiment and Computations. J. Phys. Chem. A 2015, 119 (33), 8903-8911. 10.1021/acs.jpca.5b04586
Hein, S. M.; Kopitzke, R. W.; Nalli, T. W.; Esselman, B. J.; Hill, N. J., Use of H-1, C-13, and F-19-NMR Spectroscopy and Computational Modeling To Explore Chemoselectivity in the Formation of a Grignard Reagent. J. Chem. Educ. 2015, 92 (3), 548-552. 10.1021/ed500700c
Esselman, B. J.; Hill, N. J., Proper Resonance Depiction of Acylium Cation: A High-Level and Student Computational Investigation. J. Chem. Educ. 2015, 92 (4), 660-663. 10.1021/ed5002152
Esselman, B. J.; Emmert, F. L.; Wiederhold, A. J.; Thompson, S. J.; Slipchenko, L. V.; McMahon, R. J., Thermal Isomerizations of Diethynyl Cyclobutadienes and Implications for Fullerene Formation. J. Org. Chem. 2015, 80 (23), 11863-11868. 10.1021/acs.joc.5b01864
Amberger, B. K.; Esselman, B. J.; Stanton, J. F.; Woods, R. C.; McMahon, R. J., Precise equilibrium structure determination of hydrazoic acid (HN3) by millimeter-wave spectroscopy. J. Chem. Phys. 2015, 143 (10). 10.1063/1.4929792
Hill, N. J.; Bowman, M. D.; Esselman, B. J.; Byron, S. D.; Kreitinger, J.; Leadbeater, N. E., Ligand-Free Suzuki-Miyaura Coupling Reactions Using an Inexpensive Aqueous Palladium Source: A Synthetic and Computational Exercise for the Undergraduate Organic Chemistry Laboratory. J. Chem. Educ. 2014, 91 (7), 1054-1057.
Amberger, B. K.; Esselman, B. J.; Woods, R. C.; McMahon, R. J., Millimeter-wave spectroscopy of carbonyl diazide, OC(N-3)(2). J. Mol. Spectrosc. 2014, 295, 15-20. 10.1016/j.jms.2013.11.001
Esselman, B. J.; Amberger, B. K.; Shutter, J. D.; Daane, M. A.; Stanton, J. F.; Woods, R. C.; McMahon, R. J., Rotational spectroscopy of pyridazine and its isotopologs from 235-360 GHz: Equilibrium structure and vibrational satellites. J. Chem. Phys. 2013, 139 (22). 10.1063/1.4832899
Nolan, A. M.; Amberger, B. K.; Esselman, B. J.; Thimmakondu, V. S.; Stanton, J. F.; Woods, R. C.; McMahon, R. J., Carbonyl Diazide, OC(N-3)(2): Synthesis, Purification, and IR Spectrum. Inorg. Chem. 2012, 51 (18), 9846-9851. 10.1021/ic301270b
George, L.; Kalume, A.; Reid, S. A.; Esselman, B. J.; McMahon, R. J., Spectroscopic and computational studies of matrix-isolated iso-CXBr3 (X = F, Cl, Br): Structure, properties, and photochemistry of substituted iso-tribromomethanes. J. Mol. Struct. 2012, 1025, 61-68. 10.1016/j.molstruc.2011.12.018
Esselman, B. J.; McMahon, R. J., Effects of Ethynyl Substitution on Cyclobutadiene. J. Phys. Chem. A 2012, 116 (1), 483-490. 10.1021/jp206478q
Preston, T. J.; Dutta, M.; Esselman, B. J.; Kalume, A.; George, L.; McMahon, R. J.; Reid, S. A.; Crim, F. F., Formation and relaxation dynamics of iso-CH(2)Cl-I in cryogenic matrices. J. Chem. Phys. 2011, 135 (11 114503 114503).
George, L.; Kalume, A.; Esselman, B. J.; Wagner, J.; McMahon, R. J.; Reid, S. A., Spectroscopic and computational studies of matrix-isolated iso-CHBr(3): Structure, properties, and photochemistry of iso-bromoform. J. Chem. Phys. 2011, 135 (12 124503 124503).
George, L.; Kalume, A.; Esselman, B.; McMahon, R. J.; Reid, S. A., Pulsed Jet Discharge Matrix Isolation and Computational Study of Bromine Atom Complexes: Br center dot center dot center dot BrXCH(2) (X = H, Cl, Br). J. Phys. Chem. A 2011, 115 (35), 9820-9827.
Shaffer, C. J.; Esselman, B. J.; McMahon, R. J.; Stanton, J. F.; Woods, R. C., Attempted Isolation and Characterization of Diazirinone (N2CO). J. Org. Chem. 2010, 75 (6), 1815-1821. 10.1021/jo9026462