Publications

(39) Xu, Z.; Federman, S. R.; Jackson, W. M.; Ng, C.-Y.; Wang, L.-P.; Crabtree, K. N. Multireference Configuration Interaction Study of the Photodissociation of C₂ via Its F ¹Π_u State. J. Chem. Phys. 2022, 157, 024302. https://doi.org/10.1063/5.0097451

(38) Meyer, K. S.; Westerfield, J. H.; Johansen, S. L.; Keane, J.; Wannenmacher, A. C.; Crabtree, K. N. Rotational and Vibrational Spectra of the Pyridyl Radicals: A Coupled-Cluster Study. J. Phys. Chem. A 2022, 126 (20), 3185–3197. https://doi.org/10.1021/acs.jpca.2c01761

(37) Johansen, S. L.; Xu, Z.; Westerfield, J. H.; Wannenmacher, A. C.; Crabtree, K. N. Coupled Cluster Characterization of 1-, 2-, and 3-Pyrrolyl: Parameters for Vibrational and Rotational Spectroscopy. J. Phys, Chem. A 2021, 125 (5), 1257–1268. https://doi.org/10.1021/acs.jpca.0c09833.

(36) Abbott-Lyon, H.; Baiz, C. R.; Bera, P. P.; Crabtree, K.; Cui, Q.; Fortenberry, R. C.; Landes, C. F.; McCoy, A. B.; Noriega, R.; Woon, D. E. Viewpoint on ACS PHYS Division Sponsored Virtual Seminars. J. Phys. Chem. A 2021, 125 (8), 1680–1680. https://doi.org/10.1021/acs.jpca.1c00302.

(35) Xu, Z.; Luo, N.; Federman, S. R.; Jackson, Wi. M.; Ng, C.-Y.; Wang, L.-P.; Crabtree, K. N. Ab Initio Study of Ground-State CS Photodissociation via Highly Excited Electronic States. Astrophys. J. 2019, 882 (2), 86. https://doi.org/10.3847/1538-4357/ab35ea.

(34) Johansen, S. L.; Martin-Drumel, M.-A.; Crabtree, K. N. Rotational Spectrum of the β-Cyanovinyl Radical: A Possible Astrophysical N-Heterocycle Precursor. J. Phys. Chem. A 2019, 123 (24), 5171–5177. https://doi.org/10.1021/acs.jpca.9b03798.

(33) Law, C. J.; Milisavljevic, D.; Crabtree, K. N.; Johansen, S. L.; Patnaude, D. J.; Margutti, R.; Parrent, J. T.; Drout, M. R.; Sanders, N. E.; Kirshner, R. P.; Latham, D. W. TRES Survey of Variable Diffuse Interstellar Bands. Mon. Not. R. Astron. Soc. 2017, 470 (3), 2835–2844. https://doi.org/10.1093/mnras/stx1398.

(32) Barreau, L.; Martinez, O.; Crabtree, K. N.; Womack, C. C.; Stanton, J. F.; McCarthy, M. C. Oxygen-18 Isotopic Studies of HOOO and DOOO. J. Phys. Chem. A 2017, 121 (33), 6296–6303. https://doi.org/10.1021/acs.jpca.7b05380.

(31) Nava, M.; Martin-Drumel, M.-A.; Lopez, C. A.; Crabtree, K. N.; Womack, C. C.; Nguyen, T. L.; Thorwirth, S.; Cummins, C. C.; Stanton, J. F.; McCarthy, M. C. Spontaneous and Selective Formation of \ceHSNO, a Crucial Intermediate Linking \ceH2S and Nitroso Chemistries. J. Am. Chem. Soc. 2016, 138 (36), 11441–11444. https://doi.org/10.1021/jacs.6b05886.

(30) McCarthy, M. C.; Martinez, O.; McGuire, B. A.; Crabtree, K. N.; Martin-Drumel, M.-A.; Stanton, J. F. Isotopic Studies of Trans- and Cis-HOCO Using Rotational Spectroscopy: Formation, Chemical Bonding, and Molecular Structures. J. Chem. Phys. 2016, 144 (12), 124304. https://doi.org/10.1063/1.4944070.

(29) Martin-Drumel, M.-A.; McCarthy, M. C.; Patterson, D.; McGuire, B. A.; Crabtree, K. N. Automated Microwave Double Resonance Spectroscopy: A Tool to Identify and Characterize Chemical Compounds. J. Chem. Phys. 2016, 144 (12), 124202. https://doi.org/10.1063/1.4944089.

(28) Crabtree, K. N.; Martin-Drumel, M.-A.; Brown, G. G.; Gaster, S. A.; Hall, T. M.; McCarthy, M. C. Microwave Spectral Taxonomy: A Semi-Automated Combination of Chirped-Pulse and Cavity Fourier-Transform Microwave Spectroscopy. J. Chem. Phys. 2016, 144 (12), 124201. https://doi.org/10.1063/1.4944072.

(27) Thorwirth, S.; Kaiser, R. I.; Crabtree, K. N.; McCarthy, M. C. Spectroscopic and Structural Characterization of Three Silaisocyanides: Exploring an Elusive Class of Reactive Molecules at High Resolution. Chem. Commun. 2015, 51 (56), 11305–11308. https://doi.org/10.1039/C5CC02548F.

(26) McCarthy, M. C.; Crabtree, K. N.; Martin-Drumel, M.-A.; Martinez, O.; McGuire, B. A.; Gottlieb, C. A. A Laboratory Study of C3H+ and the C3H Radical in Three New Vibrationally Excited ²Σ States Using a Pin-Hole Nozzle Discharge Source. Astrophys. J. Suppl. Ser. 2015, 217 (1), 10. https://doi.org/10.1088/0067-0049/217/1/10.

(25) Martinez, O.; Crabtree, K. N.; Gottlieb, C. A.; Stanton, J. F.; McCarthy, M. C. An Accurate Molecular Structure of Phenyl, the Simplest Aryl Radical. Angew. Chem. Int. Ed. Engl. 2015, 54 (6), 1808–1811. https://doi.org/10.1002/anie.201409896.

(24) Crabtree, K. N.; Indriolo, N.; Kreckel, H.; McCall, B. J. The Ortho:Para Ratio of H3+ in Laboratory and Astrophysical Plasmas. In Proc. Int. Conf. Comput. Methods Sci. Eng. 2010; AIP Publishing, 2015; Vol. 1642, pp 380–383. https://doi.org/10.1063/1.4906699.

(23) Womack, C. C.; Crabtree, K. N.; McCaslin, L.; Martinez, O.; Field, R. W.; Stanton, J. F.; McCarthy, M. C. Gas-Phase Structure Determination of Dihydroxycarbene, One of the Smallest Stable Singlet Carbenes. Angew. Chem. Int. Ed. Engl. 2014, 53 (16), 4089–4092. https://doi.org/10.1002/anie.201311082.

(22) Milisavljevic, D.; Margutti, R.; Crabtree, K. N.; Foster, J. B.; Soderberg, A. M.; Fesen, R. A.; Parrent, J. T.; Sanders, N. E.; Drout, M. R.; Kamble, A.; Chakraborti, S.; Pickering, T. E.; Cenko, S. B.; Silverman, J. M.; Filippenko, A. V.; Kirshner, R. P.; Mazzali, P.; Maeda, K.; Marion, G. H. H.; Vinko, J.; Wheeler, J. C. Interaction between the Broad-Lined Type Ic Supernova 2012ap and Carriers of Diffuse Interstellar Bands. Astrophys. J. Lett. 2014, 782 (1), L5. https://doi.org/10.1088/2041-8205/782/1/L5.

(21) Albertsson, T.; Indriolo, N.; Kreckel, H.; Semenov, D.; Crabtree, K. N.; Henning, T. First Time-Dependent Study of H2 and H3+ Ortho-Para Chemistry in the Diffuse Interstellar Medium: Observations Meet Theoretical Predictions. Astrophys. J. 2014, 787 (1), 44. https://doi.org/10.1088/0004-637X/787/1/44.

(20) Zaleski, D. P.; Seifert, N. A.; Steber, A. L.; Muckle, M. T.; Loomis, R. A.; Corby, J. F.; Martinez, O.; Crabtree, K. N.; Jewell, P. R.; Hollis, J. M.; Lovas, F. J.; Vasquez, D.; Nyiramahirwe, J.; Sciortino, N.; Johnson, K.; McCarthy, M. C.; Remijan, A. J.; Pate, B. H. Detection of E-Cyanomethanimine toward Sagittarius B2(N) in the Green Bank Telescope Primos Survey. Astrophys. J. Lett. 2013, 765 (1), L10. https://doi.org/10.1088/2041-8205/765/1/L10.

(19) McCarthy, M. C.; Martinez, O.; Crabtree, K. N.; Lattanzi, V.; Novick, S. E.; Thorwirth, S. Detection of Nitrogen-Protonated Nitrous Oxide (HNNO⁺) by Rotational Spectroscopy. J. Phys. Chem. A 2013, 117 (39), 9968–9974. https://doi.org/10.1021/jp4002065.

(18) McCarthy, M. C.; Cheng, L.; Crabtree, K. N.; Martinez, O., Jr.; Nguyen, T. L.; Womack, C. C.; Stanton, J. F. The Simplest Criegee Intermediate (\ceH2C=O-O): Isotopic Spectroscopy, Equilibrium Structure and Possible Formation from Atmospheric Lightning. J. Phys. Chem. Lett. 2013, 4 (23), 4133–4139. https://doi.org/10.1021/jz4023128.

(17) Crabtree, K. N.; Talipov, M. R.; Martinez Jr., O.; O’Connor, G. D.; Khursan, S. L.; McCarthy, M. C. Detection and Structure of HOON: Microwave Spectroscopy Reveals an O–O Bond Exceeding 1.9 Å. Science 2013, 342 (6164), 1354–1357. https://doi.org/10.1126/science.1244180.

(16) Crabtree, K. N.; McCall, B. J. On the Symmetry and Degeneracy of H3+. J. Phys. Chem. A 2013, 117 (39), 9950–9958. https://doi.org/10.1021/jp400080j.

(15) Crabtree, K. N.; Martinez, O.; Barreau, L.; Thorwirth, S.; McCarthy, M. C. Microwave Detection of Sulfoxylic Acid (HOSOH). The Journal of Physical Chemistry A 2013, 117 (17), 3608–3613. https://doi.org/10.1021/jp400742q.

(14) Crabtree, K. N.; Martinez Jr., O.; McCarthy, M. C. Detection of Two Highly-Stable Silicon Nitrides: HSiNSi and H₃SiNSi. J. Phys. Chem. A 2013, 117 (44), 11282–11288. https://doi.org/10.1021/jp4068119.

(13) Kreckel, H.; Petrignani, A.; Novotny, O.; Crabtree, K.; Buhr, H.; McCall, B. J.; Wolf, A. Storage Ring Measurements of the Dissociative Recombination of H3+. Phil. Trans. R. Soc. A 2012, 370 (1978), 5088–5100. https://doi.org/10.1098/rsta.2012.0019.

(12) Grussie, F.; Berg, M. H.; Crabtree, K. N.; Gärtner, S.; McCall, B. J.; Schlemmer, S.; Wolf, A.; Kreckel, H. The Low-Temperature Nuclear Spin Equilibrium of H3+ in Collisions with H2. Astrophys. J. 2012, 759 (1), 21. https://doi.org/10.1088/0004-637X/759/1/21.

(11) Crabtree, K. N.; Hodges, J. N.; Siller, B. M.; Perry, A. J.; Kelly, J. E.; Jenkins, P. A.; McCall, B. J. Sub-Doppler Mid-Infrared Spectroscopy of Molecular Ions. Chem. Phys. Lett. 2012, 551, 1–6. https://doi.org/10.1016/j.cplett.2012.09.015.

(10) Crabtree, K. N.; McCall, B. J. The Ortho:Para Ratio of H3+ in Laboratory and Astrophysical Plasmas. Phil. Trans. R. Soc. A 2012, 370 (1978), 5055–5065. https://doi.org/10.1098/rsta.2012.0016.

(9) Crabtree, K. N.; Tom, B. A.; McCall, B. J. Nuclear Spin Dependence of the Reaction of H3+ with H₂. I. Kinetics and Modeling. J. Chem. Phys. 2011, 134, 194310. https://doi.org/10.1063/1.3587245.

(8) Crabtree, K. N.; Kauffman, C. A.; Beçka, E.; Tom, B. A.; McGuire, B. A.; McCall, B. J. Nuclear Spin Dependence of the Reaction of H3+ with H₂. II. Experimental Measurements. J. Chem. Phys. 2011, 134, 194311. https://doi.org/10.1063/1.3587246.

(7) Crabtree, K. N.; Indriolo, N.; Kreckel, H.; Tom, B. A.; McCall, B. J. On the Ortho:Para Ratio of H3+ in Diffuse Molecular Clouds. Astrophys. J. 2011, 729, 15. https://doi.org/10.1088/0004-637X/729/1/15.

(6) Tom, B. A.; Mills, A. A.; Wiczer, M. B.; Crabtree, K. N.; McCall, B. J. Communications: Development and Characterization of a Source of Rotationally Cold, Enriched Para-H3+. J. Chem. Phys. 2010, 132 (8), 081103. https://doi.org/10.1063/1.3322827.

(5) Kreckel, H.; Novotný, O.; Crabtree, K. N.; Buhr, H.; Petrignani, A.; Tom, B. A.; Thomas, R. D.; Berg, M. H.; Bing, D.; Grieser, M.; Krantz, C.; Lestinsky, M.; Mendes, M. B.; Nordhorn, C.; Repnow, R.; Stützel, J.; Wolf, A.; McCall, B. J. High-Resolution Storage-Ring Measurements of the Dissociative Recombination of H3+ Using a Supersonic Expansion Ion Source. Phys. Rev. A 2010, 82 (4), 042715. https://doi.org/10.1103/PhysRevA.82.042715.

(4) Crabtree, K. N.; Kauffman, C. A.; McCall, B. J. Note: A Modular and Robust Continuous Supersonic Expansion Discharge Source. Rev. Sci. Instrum. 2010, 81 (8), 086103. https://doi.org/10.1063/1.3478019.

(3) Tom, B. A.; Zhaunerchyk, V.; Wiczer, M. B.; Mills, A. A.; Crabtree, K. N.; Kaminska, M.; Geppert, W. D.; Hamberg, M.; Ugglas, M. af; Vigren, E.; van der Zande, W. J.; Larsson, M.; Thomas, R. D.; McCall, B. J. Dissociative Recombination of Highly Enriched Para-H3+. J. Chem. Phys. 2009, 130 (3), 031101. https://doi.org/10.1063/1.3065970.

(2) Crabtree, K. N.; Hostetler, K. J.; Munsch, T. E.; Neuhaus, P.; Lahti, P. M.; Sander, W.; Poole, J. S. Comparative Study of the Photochemistry of the Azidopyridine 1-Oxides. J. Org. Chem. 2008, 73 (9), 3441–3451. https://doi.org/10.1021/jo8001936.

(1) Hostetler, K. J.; Crabtree, K. N.; Poole, J. S. The Photochemistry of 4-Azidopyridine-1-Oxide. J. Org. Chem. 2006, 71 (24), 9023–9029. https://doi.org/10.1021/jo061259o.