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  Partner: UNT College of Arts and Sciences
Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular 12C/13C Kinetic Isotope Effects

Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular 12C/13C Kinetic Isotope Effects

Date: August 19, 2010
Creator: Gonzalez-James, Ollie M.; Zhang, Xue; Datta, Ayan; Hrovat, David A.; Singleton, Daniel A. & Borden, Weston T., 1943-
Description: Article on experimental evidence for heavy-atom tunneling in the ring-opening of cyclopropylcarbinyl radical from intramolecular 12C/13C kinetic isotope effects.
Contributing Partner: UNT College of Arts and Sciences
Through-Bond Interactions in the Diradical Intermediates Formed in the Rearrangements of Bicyclo[n.m.0]alkatetraenes

Through-Bond Interactions in the Diradical Intermediates Formed in the Rearrangements of Bicyclo[n.m.0]alkatetraenes

Date: September 24, 2010
Creator: Lovitt, Charity Flener; Dong, Hao; Hrovat, David A.; Gleiter, Rolf & Borden, Weston T., 1943-
Description: Article on through-bond interactions in the diradical intermediates formed in the rearrangements of bicyclo[n.m.0]alkatetraenes.
Contributing Partner: UNT College of Arts and Sciences
Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms

Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms

Date: February 12, 2010
Creator: Zhou, Xin; Hrovat, David A. & Borden, Weston T., 1943-
Description: Article on cyclooctatetraenes tetrakis-annelated with α-dithio- or α-diselenocarbonyl groups.
Contributing Partner: UNT College of Arts and Sciences
Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4

Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4

Date: 2010
Creator: Zhou, Xin; Hrovat, David A. & Borden, Weston T., 1943-
Description: Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4.
Contributing Partner: UNT College of Arts and Sciences
Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr] [Na(benzene)] and [(tBu3SiO)3Cr] [Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr

Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr] [Na(benzene)] and [(tBu3SiO)3Cr] [Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr

Date: March 24, 2005
Creator: Sydora, Orson L.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Buda, Corneliu & Cundari, Thomas R., 1964-
Description: Article discussing low-coordinate chromium siloxides and the "box" [Cr(μ-Cl)(μ-OSiᵗBu₃)]₄, distorted trigonal [(ᵗBu₃SiO)₃Cr][Na(benzene)] and [(ᵗBu₃SiO)₃Cr][Na(dibenzo-18-c-6)], and trigonal (ᵗBu₃SiO)₃Cr.
Contributing Partner: UNT College of Arts and Sciences
The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)

The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)

Date: January 12, 2006
Creator: Sydora, Orson L.; Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
Description: Article discussing research on the butterfly dimer [(ᵗBu₃SiO)Cr]₂(μ-OSiᵗBu₃)₂ and its oxidative cleavage to (ᵗBu₃SiO)₂Cr(=N-N=CPh₂)₂ and (ᵗBu₃SiO)₂Cr=N(2,6-Ph₂-C₆H₃).
Contributing Partner: UNT College of Arts and Sciences
The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods

The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods

Date: March 17, 2006
Creator: DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Description: Article discussing research on the correlation consistent composite approach (ccCA) and an alternative to the Gaussian-n methods.
Contributing Partner: UNT College of Arts and Sciences
The correlation-consistent composite approach: Application to the G3/99 test set

The correlation-consistent composite approach: Application to the G3/99 test set

Date: September 13, 2006
Creator: DeYonker, Nathan J.; Grimes, Thomas V.; Yockel, Scott; Dinescu, Adriana; Mintz, Benjamin; Cundari, Thomas R., 1964- et al.
Description: Article discussing research on the correlation consistent composite approach (ccCA) and an application to the G3/99 test set.
Contributing Partner: UNT College of Arts and Sciences
Anomalous diffusion and ballistic peaks: A quantum perspective

Anomalous diffusion and ballistic peaks: A quantum perspective

Date: June 1998
Creator: Stefancich, Marco; Allegrini, Paolo; Bonci, Luca; Grigolini, Paolo & West, Bruce J.
Description: Article discussing research on anomalous diffusion and ballistic peaks.
Contributing Partner: UNT College of Arts and Sciences
Non-Gaussian statistics of anomalous diffusion: The DNA sequences of prokaryotes

Non-Gaussian statistics of anomalous diffusion: The DNA sequences of prokaryotes

Date: September 1998
Creator: Allegrini, Paolo; Buiatti, Marco, 1972-; Grigolini, Paolo & West, Bruce J.
Description: This article discusses a non-Gaussian indicator to measure the deviation from Gaussian statistics of a diffusion process generated by dichotomous fluctuations with infinite memory.
Contributing Partner: UNT College of Arts and Sciences