Catalytic C-H oxidations by nonheme mononuclear Fe(II) complexes of two pentadentate ligands: Evidence for an Fe(IV) oxo intermediate
Mitra, Mainak, Nimir, Hassan, Hrovat, David A., Shteinman, Albert A., Richmond, Michael G., Costas, Miquel, Nordlander, Ebbe
Published in Journal of molecular catalysis. A, Chemical (01.01.2017)
Published in Journal of molecular catalysis. A, Chemical (01.01.2017)
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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
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
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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Journal Article
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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Journal Article
The Contributions of Through-Bond Interactions to the Singlet−Triplet Energy Difference in 1,3-Dehydrobenzene
Wei, Haiyan, Hrovat, David A, Mo, Yirong, Hoffmann, Roald, Borden, Weston Thatcher
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.09.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.09.2009)
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Journal Article
Through-Bond Interactions in the Diradical Intermediates Formed in the Rearrangements of Bicyclo[n.m.0]alkatetraenes
Lovitt, Charity Flener, Dong, Hao, Hrovat, David A, Gleiter, Rolf, Borden, Weston Thatcher
Published in Journal of the American Chemical Society (20.10.2010)
Published in Journal of the American Chemical Society (20.10.2010)
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Journal Article
Hydrogenase biomimics containing redox-active ligands: Fe2(CO)4(μ-edt)(κ2-bpcd) with electron-acceptor 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione (bpcd) as a potential [Fe4–S4]H surrogate
Ghosh, Shishir, Hollingsworth, Nathan, Warren, Mark, Hrovat, David A, Richmond, Michael G, Hogarth, Graeme
Published in Dalton transactions : an international journal of inorganic chemistry (2019)
Published in Dalton transactions : an international journal of inorganic chemistry (2019)
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Journal Article
Effects of Spiroconjugation on the Calculated Singlet−Triplet Energy Gap in 2,2-Dialkoxycyclopentane-1,3-diyls and on the Experimental Electronic Absorption Spectra of Singlet 1,3-Diphenyl Derivatives. Assignment of the Lowest-Energy Electronic Transition of Singlet Cyclopentane-1,3-diyls
Abe, Manabu, Adam, Waldemar, Borden, Weston Thatcher, Hattori, Masanori, Hrovat, David A, Nojima, Masatomo, Nozaki, Koichi, Wirz, Jakob
Published in Journal of the American Chemical Society (21.01.2004)
Published in Journal of the American Chemical Society (21.01.2004)
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Journal Article
Calculations of the Relative Energies of the Low-Lying Electronic States of 2-Methylenedihydrophenalene-1,3-diyl: Effects of a 1,8-Naphtho Bridging Group on Trimethylenemethane and of a Vinylidene Bridging Group on 1,8-Naphthoquinodimethane
Dong, Hao, Hrovat, David A, Quast, Helmut, Borden, Weston Thatcher
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.02.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.02.2009)
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Journal Article
A new diphosphine-carbonyl complex of ruthenium: an efficient precursor for C-C and C-N bond coupling catalysis
Mukherjee, Aparajita, Hrovat, David A, Richmond, Michael G, Bhattacharya, Samaresh
Published in Dalton transactions : an international journal of inorganic chemistry (2018)
Published in Dalton transactions : an international journal of inorganic chemistry (2018)
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Journal Article
Calculations on Tunneling in the Reactions of Noradamantyl Carbenes
Kozuch, Sebastian, Zhang, Xue, Hrovat, David A, Borden, Weston Thatcher
Published in Journal of the American Chemical Society (20.11.2013)
Published in Journal of the American Chemical Society (20.11.2013)
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Journal Article