The synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals
CARL LINEBERGER, W, THATCHER BORDEN, Weston
Published in Physical chemistry chemical physics : PCCP (07.07.2011)
Published in Physical chemistry chemical physics : PCCP (07.07.2011)
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Journal Article
Lowest Singlet and Triplet States of the Oxyallyl Diradical
Ichino, Takatoshi, Villano, Stephanie M, Gianola, Adam J, Goebbert, Daniel J, Velarde, Luis, Sanov, Andrei, Blanksby, Stephen J, Zhou, Xin, Hrovat, David A, Borden, Weston Thatcher, Lineberger, W. Carl
Published in Angewandte Chemie (International ed.) (26.10.2009)
Published in Angewandte Chemie (International ed.) (26.10.2009)
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Journal Article
The Cope Rearrangement of 1,5‐Dimethylsemibullvalene‐2(4)‐d1: Experimental Evidence for Heavy‐Atom Tunneling
Schleif, Tim, Mieres‐Perez, Joel, Henkel, Stefan, Ertelt, Melanie, Borden, Weston Thatcher, Sander, Wolfram
Published in Angewandte Chemie International Edition (28.08.2017)
Published in Angewandte Chemie International Edition (28.08.2017)
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Journal Article
Photoelectron Spectroscopy and Theoretical Studies of PCSe−, AsCS−, AsCSe−, and NCSe−: Insights into the Electronic Structures of the Whole Family of ECX− Anions (E=N, P, As; X=O, S, Se)
Yuan, Qinqin, Tambornino, Frank, Hinz, Alexander, Borden, Weston Thatcher, Goicoechea, Jose M., Chen, Bo, Wang, Xue‐Bin
Published in Angewandte Chemie (International ed.) (14.10.2019)
Published in Angewandte Chemie (International ed.) (14.10.2019)
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Journal Article
Frontispiece: Photoelectron Spectroscopy and Theoretical Studies of PCSe−, AsCS−, AsCSe−, and NCSe−: Insights into the Electronic Structures of the Whole Family of ECX− Anions (E=N, P, As; X=O, S, Se)
Yuan, Qinqin, Tambornino, Frank, Hinz, Alexander, Borden, Weston Thatcher, Goicoechea, Jose M., Chen, Bo, Wang, Xue‐Bin
Published in Angewandte Chemie International Edition (14.10.2019)
Published in Angewandte Chemie International Edition (14.10.2019)
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Journal Article
Formation of Ground State Triplet Diradicals from Annulated Rosarin Derivatives by Triprotonation
Fukuzumi, Shunichi, Ohkubo, Kei, Ishida, Masatoshi, Preihs, Christian, Chen, Bo, Borden, Weston Thatcher, Kim, Dongho, Sessler, Jonathan L
Published in Journal of the American Chemical Society (12.08.2015)
Published in Journal of the American Chemical Society (12.08.2015)
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Calculations of the relative energies of the low‐lying electronic states of 2,7‐naphthoquinodimethane and 2,7‐naphthoquinone. Substitution of oxygen for CH2 is predicted to increase the singlet‐triplet energy difference (ΔEST)
Hrovat, David A., Wang, Xue‐Bin, Borden, Weston Thatcher
Published in Journal of physical organic chemistry (01.08.2018)
Published in Journal of physical organic chemistry (01.08.2018)
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Journal Article
Calculations of the energies of the low‐lying electronic states of dioxatrimethylenemethane (H2CCO2) and prediction of the negative ion photoelectron (NIPE) spectrum of its radical anion
Chen, Bo, Hrovat, David A., Borden, Weston Thatcher
Published in Journal of physical organic chemistry (01.04.2017)
Published in Journal of physical organic chemistry (01.04.2017)
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Journal Article
Calculations Predict Rapid Tunneling by Carbon from the Vibrational Ground State in the Ring Opening of Cyclopropylcarbinyl Radical at Cryogenic Temperatures
Datta, Ayan, Hrovat, David A, Borden, Weston Thatcher
Published in Journal of the American Chemical Society (28.05.2008)
Published in Journal of the American Chemical Society (28.05.2008)
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Journal Article
Like (CO)4, Do (CS)4 and (CSe)4 Have a Triplet Ground State?
Bao, Xiaoguang, Hrovat, David A., Borden, Weston Thatcher
Published in Chemistry : a European journal (26.04.2013)
Published in Chemistry : a European journal (26.04.2013)
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Journal Article
Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer in Benzyl/Toluene, Methoxyl/Methanol, and Phenoxyl/Phenol Self-Exchange Reactions
Mayer, James M, Hrovat, David A, Thomas, Jennie L, Borden, Weston Thatcher
Published in Journal of the American Chemical Society (18.09.2002)
Published in Journal of the American Chemical Society (18.09.2002)
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Journal Article
Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical
Zhang, Xue, Datta, Ayan, Hrovat, David A., Borden, Weston Thatcher
Published in Journal of the American Chemical Society (11.11.2009)
Published in Journal of the American Chemical Society (11.11.2009)
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Journal Article
Molecular Orbitals of the Oxocarbons (CO) n , n = 2–6. Why Does (CO)4 Have a Triplet Ground State?
Bao, Xiaoguang, Zhou, Xin, Flener Lovitt, Charity, Venkatraman, Amruth, Hrovat, David A, Gleiter, Rolf, Hoffmann, Roald, Borden, Weston Thatcher
Published in Journal of the American Chemical Society (20.06.2012)
Published in Journal of the American Chemical Society (20.06.2012)
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The Negative Ion Photoelectron Spectrum of meta-Benzoquinone Radical Anion (MBQ•–): A Joint Experimental and Computational Study
Chen, Bo, Hrovat, David A, Deng, S. H. M, Zhang, Jian, Wang, Xue-Bin, Borden, Weston Thatcher
Published in Journal of the American Chemical Society (05.03.2014)
Published in Journal of the American Chemical Society (05.03.2014)
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Journal Article
Slow Hydrogen Atom Transfer Reactions of Oxo- and Hydroxo-Vanadium Compounds: The Importance of Intrinsic Barriers
Waidmann, Christopher R, Zhou, Xin, Tsai, Erin A, Kaminsky, Werner, Hrovat, David A, Borden, Weston Thatcher, Mayer, James M
Published in Journal of the American Chemical Society (08.04.2009)
Published in Journal of the American Chemical Society (08.04.2009)
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