{"id":65,"date":"2023-10-22T18:07:11","date_gmt":"2023-10-23T01:07:11","guid":{"rendered":"http:\/\/localhost\/?page_id=65"},"modified":"2025-01-30T09:05:00","modified_gmt":"2025-01-30T17:05:00","slug":"publications","status":"publish","type":"page","link":"https:\/\/crabtreelab.ucdavis.edu\/index.php\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"\n

(45) Crabtree, K. N.; Culick, A. A.; Dim, C. A.; Muise, I. A.; Westerfield, J. H.; Worthington-Kirsch, S. E. Ab Initio Rotational and Vibrational Spectroscopy of C3H5 Radicals at the Coupled Cluster Level. J. Phys. Chem. A 2025<\/strong>, 129 (4) 909\u2013923. https:\/\/doi.org\/10.1021\/acs.jpca.4c05478<\/a><\/p>\n\n\n\n

(44) Dim, C. A.; Sorrells, C.; Hernandez-Castillo, A. O.; Crabtree, K. N. Ka-band Rotational Spectroscopy of Succinimide and N-Chlorosuccinimide. J. Phys. Chem. A 2024<\/strong>, 128 <\/em>(45) 9754\u20139762. https:\/\/doi.org\/10.1021\/acs.jpca.4c06004<\/a><\/p>\n\n\n\n

(43) Westerfield, J. H.; Worthington-Kirsch, S. E.; Crabtree, K. N. westerfit: A New Program for Spin\u2013Torsion\u2013Rotation Spectra. J, Mol. Spectrosc. 2024<\/strong>, 404<\/em>, 111928. https:\/\/doi.org\/10.1016\/j.jms.2024.111928<\/a><\/p>\n\n\n\n

(42) Johansen, S. L; Park, H., Wang, L.-P.; Crabtree, K. N. Reactant Discovery with an Ab Initio<\/em> Nanoreactor: Exploration of Astrophysical N-Heterocycle Precursors and Formation Pathways. ACS Earth Space Chem. 2024<\/strong>, 8<\/em> (9), 1771\u20131783. https:\/\/doi.org\/10.1021\/acsearthspacechem.4c00120<\/a><\/p>\n\n\n\n

(41) York, L.; Sorrells, C.; Dim, C. A.; Crabtree, K. N.; Hernandez-Castillo, A. O. A Tale of Two Tails: Rotational Spectroscopy of N-Ethyl Maleimide and N-Ethyl Succinimide. J. Phys. Chem. A 2024<\/strong>, 128<\/em> (28), 5541\u20135547. https:\/\/doi.org\/10.1021\/acs.jpca.4c02330<\/a><\/p>\n\n\n\n

(40) Crabtree, K. N; Westerfield, J. H.; Dim, C. A.; Meyer, K. S.; Johansen, S. L.; Buchanan, Z. S.; Stucky, P. A. Rotational Spectroscopy of Methyl tert<\/em>-Butyl Ether with a new Ka<\/sub> Band Chirped-Pulse Fourier Transform Microwave Spectrometer. Phys. Chem. Chem. Phys.<\/em> 2024<\/strong>, 26<\/em>, 13694\u201313709.
https:\/\/doi.org\/10.1039\/D4CP00797B<\/a><\/p>\n\n\n\n

(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<\/sub> via Its F 1<\/sup>\u03a0u<\/sub> State. J. Chem. Phys.<\/em> 2022<\/strong>, 157<\/em>, 024302. https:\/\/doi.org\/10.1063\/5.0097451<\/a><\/p>\n\n\n\n

(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<\/em> 2022<\/strong>, 126<\/em> (20), 3185\u20133197. https:\/\/doi.org\/10.1021\/acs.jpca.2c01761<\/a><\/p>\n\n\n\n

(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<\/em> 2021<\/strong>, 125<\/em> (5), 1257\u20131268. https:\/\/doi.org\/10.1021\/acs.jpca.0c09833<\/a>.<\/p>\n\n\n\n

(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<\/em> <\/strong>2021<\/strong>, 125<\/em> (8), 1680\u20131680. https:\/\/doi.org\/10.1021\/acs.jpca.1c00302<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2019<\/strong>, 882<\/em> (2), 86. https:\/\/doi.org\/10.3847\/1538-4357\/ab35ea<\/a>.<\/p>\n\n\n\n

(34) Johansen, S. L.; Martin-Drumel, M.-A.; Crabtree, K. N. Rotational Spectrum of the \u03b2-Cyanovinyl Radical: A Possible Astrophysical N-Heterocycle Precursor. J. Phys. Chem. A<\/em> <\/strong>2019<\/strong>, 123<\/em> (24), 5171\u20135177. https:\/\/doi.org\/10.1021\/acs.jpca.9b03798<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2017<\/strong>, 470<\/em> (3), 2835\u20132844. https:\/\/doi.org\/10.1093\/mnras\/stx1398<\/a>.<\/p>\n\n\n\n

(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<\/em> <\/strong>2017<\/strong>, 121<\/em> (33), 6296\u20136303. https:\/\/doi.org\/10.1021\/acs.jpca.7b05380<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2016<\/strong>, 138<\/em> (36), 11441\u201311444. https:\/\/doi.org\/10.1021\/jacs.6b05886<\/a>.<\/p>\n\n\n\n

(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. <\/em>2016<\/strong>, 144<\/em> (12), 124304. https:\/\/doi.org\/10.1063\/1.4944070<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2016<\/strong>, 144<\/em> (12), 124202. https:\/\/doi.org\/10.1063\/1.4944089<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2016<\/strong>, 144<\/em> (12), 124201. https:\/\/doi.org\/10.1063\/1.4944072<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2015<\/strong>, 51<\/em> (56), 11305\u201311308. https:\/\/doi.org\/10.1039\/C5CC02548F<\/a>.<\/p>\n\n\n\n

(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 2<\/sup>\u03a3 States Using a Pin-Hole Nozzle Discharge Source. Astrophys. J. Suppl. Ser.<\/em> <\/strong>2015<\/strong>, 217<\/em> (1), 10. https:\/\/doi.org\/10.1088\/0067-0049\/217\/1\/10<\/a>.<\/p>\n\n\n\n

(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. <\/em>2015<\/strong>, 54<\/em> (6), 1808\u20131811. https:\/\/doi.org\/10.1002\/anie.201409896<\/a>.<\/p>\n\n\n\n

(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<\/em>; AIP Publishing, 2015; Vol. 1642, pp 380\u2013383. https:\/\/doi.org\/10.1063\/1.4906699<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2014<\/strong>, 53<\/em> (16), 4089\u20134092. https:\/\/doi.org\/10.1002\/anie.201311082<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2014<\/strong>, 782<\/em> (1), L5. https:\/\/doi.org\/10.1088\/2041-8205\/782\/1\/L5<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2014<\/strong>, 787<\/em> (1), 44. https:\/\/doi.org\/10.1088\/0004-637X\/787\/1\/44<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2013<\/strong>, 765<\/em> (1), L10. https:\/\/doi.org\/10.1088\/2041-8205\/765\/1\/L10<\/a>.<\/p>\n\n\n\n

(19) McCarthy, M. C.; Martinez, O.; Crabtree, K. N.; Lattanzi, V.; Novick, S. E.; Thorwirth, S. Detection of Nitrogen-Protonated Nitrous Oxide (HNNO+<\/sup>) by Rotational Spectroscopy. J. Phys. Chem. A<\/em> <\/strong>2013<\/strong>, 117<\/em> (39), 9968\u20139974. https:\/\/doi.org\/10.1021\/jp4002065<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2013<\/strong>, 4<\/em> (23), 4133\u20134139. https:\/\/doi.org\/10.1021\/jz4023128<\/a>.<\/p>\n\n\n\n

(17) Crabtree, K. N.; Talipov, M. R.; Martinez Jr., O.; O\u2019Connor, G. D.; Khursan, S. L.; McCarthy, M. C. Detection and Structure of HOON: Microwave Spectroscopy Reveals an O\u2013O Bond Exceeding 1.9 \u00c5. Science<\/em> <\/strong>2013<\/strong>, 342<\/em> (6164), 1354\u20131357. https:\/\/doi.org\/10.1126\/science.1244180<\/a>.<\/p>\n\n\n\n

(16) Crabtree, K. N.; McCall, B. J. On the Symmetry and Degeneracy of H3+. J. Phys. Chem. A<\/em> <\/strong>2013<\/strong>, 117<\/em> (39), 9950\u20139958. https:\/\/doi.org\/10.1021\/jp400080j<\/a>.<\/p>\n\n\n\n

(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<\/em> <\/strong>2013<\/strong>, 117<\/em> (17), 3608\u20133613. https:\/\/doi.org\/10.1021\/jp400742q<\/a>.<\/p>\n\n\n\n

(14) Crabtree, K. N.; Martinez Jr., O.; McCarthy, M. C. Detection of Two Highly-Stable Silicon Nitrides: HSiNSi and H\u2083SiNSi. J. Phys. Chem. A<\/em> <\/strong>2013<\/strong>, 117<\/em> (44), 11282\u201311288. https:\/\/doi.org\/10.1021\/jp4068119<\/a>.<\/p>\n\n\n\n

(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<\/em> <\/strong>2012<\/strong>, 370<\/em> (1978), 5088\u20135100. https:\/\/doi.org\/10.1098\/rsta.2012.0019<\/a>.<\/p>\n\n\n\n

(12) Grussie, F.; Berg, M. H.; Crabtree, K. N.; G\u00e4rtner, S.; McCall, B. J.; Schlemmer, S.; Wolf, A.; Kreckel, H. The Low-Temperature Nuclear Spin Equilibrium of H3+ in Collisions with H2. Astrophys. J.<\/em> <\/strong>2012<\/strong>, 759<\/em> (1), 21. https:\/\/doi.org\/10.1088\/0004-637X\/759\/1\/21<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2012<\/strong>, 551<\/em>, 1\u20136. https:\/\/doi.org\/10.1016\/j.cplett.2012.09.015<\/a>.<\/p>\n\n\n\n

(10) Crabtree, K. N.; McCall, B. J. The Ortho:Para Ratio of H3+ in Laboratory and Astrophysical Plasmas. Phil. Trans. R. Soc. A<\/em> <\/strong>2012<\/strong>, 370<\/em> (1978), 5055\u20135065. https:\/\/doi.org\/10.1098\/rsta.2012.0016<\/a>.<\/p>\n\n\n\n

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

(8) Crabtree, K. N.; Kauffman, C. A.; Be\u00e7ka, E.; Tom, B. A.; McGuire, B. A.; McCall, B. J. Nuclear Spin Dependence of the Reaction of H3+ with H2<\/sub>. II. Experimental Measurements. J. Chem. Phys.<\/em> <\/strong>2011<\/strong>, 134<\/em>, 194311. https:\/\/doi.org\/10.1063\/1.3587246<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2011<\/strong>, 729<\/em>, 15. https:\/\/doi.org\/10.1088\/0004-637X\/729\/1\/15<\/a>.<\/p>\n\n\n\n

(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.<\/em> <\/strong>2010<\/strong>, 132<\/em> (8), 081103. https:\/\/doi.org\/10.1063\/1.3322827<\/a>.<\/p>\n\n\n\n

(5) Kreckel, H.; Novotn\u00fd, 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.; St\u00fctzel, 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<\/em> <\/strong>2010<\/strong>, 82<\/em> (4), 042715. https:\/\/doi.org\/10.1103\/PhysRevA.82.042715<\/a>.<\/p>\n\n\n\n

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

(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.<\/em> <\/strong>2009<\/strong>, 130<\/em> (3), 031101. https:\/\/doi.org\/10.1063\/1.3065970<\/a>.<\/p>\n\n\n\n

(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. <\/em>2008<\/strong>, 73<\/em> (9), 3441\u20133451. https:\/\/doi.org\/10.1021\/jo8001936<\/a>.<\/p>\n\n\n\n

(1) Hostetler, K. J.; Crabtree, K. N.; Poole, J. S. The Photochemistry of 4-Azidopyridine-1-Oxide. J. Org. Chem.<\/em> <\/strong>2006<\/strong>, 71<\/em> (24), 9023\u20139029. https:\/\/doi.org\/10.1021\/jo061259o<\/a>.<\/p>\n","protected":false},"excerpt":{"rendered":"

(45) Crabtree, K. N.; Culick, A. A.; Dim, C. A.; Muise, I. A.; Westerfield, J.…<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-65","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/crabtreelab.ucdavis.edu\/index.php\/wp-json\/wp\/v2\/pages\/65","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/crabtreelab.ucdavis.edu\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/crabtreelab.ucdavis.edu\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/crabtreelab.ucdavis.edu\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/crabtreelab.ucdavis.edu\/index.php\/wp-json\/wp\/v2\/comments?post=65"}],"version-history":[{"count":10,"href":"https:\/\/crabtreelab.ucdavis.edu\/index.php\/wp-json\/wp\/v2\/pages\/65\/revisions"}],"predecessor-version":[{"id":375,"href":"https:\/\/crabtreelab.ucdavis.edu\/index.php\/wp-json\/wp\/v2\/pages\/65\/revisions\/375"}],"wp:attachment":[{"href":"https:\/\/crabtreelab.ucdavis.edu\/index.php\/wp-json\/wp\/v2\/media?parent=65"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}