Hrovat DA - Search Results

1

Negative Ion Photoelectron Spectroscopy Confirms the Prediction that 1,2,4,5-Tetraoxatetramethylenebenzene Has a Singlet Ground State.

Hrovat DA, Hou GL, Wang XB, Borden WT. Hrovat DA, et al. J Am Chem Soc. 2015 Jul 22;137(28):9094-9. doi: 10.1021/jacs.5b04416. Epub 2015 Jul 14. J Am Chem Soc. 2015. PMID: 26172391

2

Negative ion photoelectron spectroscopy confirms the prediction that D_3h carbon trioxide (CO₃) has a singlet ground state.

Hrovat DA, Hou GL, Chen B, Wang XB, Borden WT. Hrovat DA, et al. Chem Sci. 2016 Feb 1;7(2):1142-1150. doi: 10.1039/c5sc03542b. Epub 2015 Nov 13. Chem Sci. 2016. PMID: 29910870 Free PMC article.

3

Negative ion photoelectron spectroscopy of P₂N₃^-: electron affinity and electronic structures of P₂N₃˙.

Hou GL, Chen B, Transue WJ, Hrovat DA, Cummins CC, Borden WT, Wang XB. Hou GL, et al. Among authors: hrovat da. Chem Sci. 2016 Jul 1;7(7):4667-4675. doi: 10.1039/c5sc04667j. Epub 2016 Apr 19. Chem Sci. 2016. PMID: 30155115 Free PMC article.

4

CASSCF and CASPT2 calculations on the cleavage and ring inversion of bicyclo[2.2.0]hexane find that these reactions involve formation of a common twist-boat diradical intermediate.

Hrovat DA, Borden WT. Hrovat DA, et al. J Am Chem Soc. 2001 May 2;123(17):4069-72. doi: 10.1021/ja004209o. J Am Chem Soc. 2001. PMID: 11457158

5

A B3LYP study of the effects of phenyl substituents on 1,5-hydrogen shifts in 3-(Z)-1,3-pentadiene provides evidence against a chameleonic transition structure.

Hayase S, Hrovat DA, Borden WT. Hayase S, et al. Among authors: hrovat da. J Am Chem Soc. 2004 Aug 18;126(32):10028-34. doi: 10.1021/ja048708r. J Am Chem Soc. 2004. PMID: 15303877

6

Computational studies of the thermal fragmentation of P-arylphosphiranes: have arylphosphinidenes been generated by this method?

Lam WH, Gaspar PP, Hrovat DA, Trieber DA 2nd, Davidson ER, Borden WT. Lam WH, et al. Among authors: hrovat da. J Am Chem Soc. 2005 Jul 13;127(27):9886-94. doi: 10.1021/ja050891g. J Am Chem Soc. 2005. PMID: 15998095

7

Why does perfluorination render bicyclo[2.2.0]hex-1(4)-ene stable toward dimerization? Calculations provide the answers.

Shelton GR, Hrovat DA, Wei H, Borden WT. Shelton GR, et al. Among authors: hrovat da. J Am Chem Soc. 2006 Sep 13;128(36):12020-7. doi: 10.1021/ja063848h. J Am Chem Soc. 2006. PMID: 16953645

8

Ab initio calculations of the potential surface for rearrangement of 2,2,3,3-tetrafluoromethylenecyclopropane to 1-(difluoromethylene)-2,2-difluorocyclopropane.

Wei H, Hrovat DA, Borden WT. Wei H, et al. Among authors: hrovat da. J Am Chem Soc. 2006 Dec 27;128(51):16676-83. doi: 10.1021/ja065963y. J Am Chem Soc. 2006. PMID: 17177417

9

Tunneling in the 1,5-hydrogen shift reactions of 1,3-cyclopentadiene and 5-methyl-1,3-cyclopentadiene.

Shelton GR, Hrovat DA, Borden WT. Shelton GR, et al. Among authors: hrovat da. J Am Chem Soc. 2007 Jan 10;129(1):164-8. doi: 10.1021/ja0664279. J Am Chem Soc. 2007. PMID: 17199295

10

Calculations of the effects of substituents on bond localization in annelated cyclopentadienyl radicals.

Zhou X, Hrovat DA, Borden WT. Zhou X, et al. Among authors: hrovat da. J Am Chem Soc. 2007 Sep 5;129(35):10785-94. doi: 10.1021/ja072314t. Epub 2007 Aug 10. J Am Chem Soc. 2007. PMID: 17691731

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