David A Hrovat
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Explore the profile of David A Hrovat including associated specialties, affiliations and a list of published articles.
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Citations
350
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Recent Articles
11.
Hrovat D, Borden W
J Chem Theory Comput
. 2015 Dec;
1(1):87-94.
PMID: 26641120
A simple mathematical model is derived for the dependence of the substituent effects in the Cope rearrangements of substituted 1,5-hexadienes on the interallylic bond lengths in the transition structures. The...
12.
Liu J, Bao X, Hrovat D, Borden W
J Org Chem
. 2015 Sep;
80(23):11788-93.
PMID: 26375997
B3LYP and CCSD(T) calculations, using an aug-cc-pVTZ basis set, have been carried out on the fragmentation of 1,2,3,4,5-cyclopentanepentone, (CO)(5), to five molecules of CO. Although this reaction is calculated to...
13.
Hou K, Hrovat D, Bao X
Chem Commun (Camb)
. 2015 Sep;
51(84):15414-7.
PMID: 26343255
The mechanism of aromatic C-H amination of benzene via a nitrene insertion approach catalyzed by the Tp(Br3)Cu(NCMe) complex was computationally investigated. The results of computational studies show that addition of...
14.
Mitra M, Nimir H, Demeshko S, Bhat S, Malinkin S, Haukka M, et al.
Inorg Chem
. 2015 Jul;
54(15):7152-64.
PMID: 26198840
Two new pentadentate {N5} donor ligands based on the N4Py (N4Py = N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine) framework have been synthesized, viz. [N-(1-methyl-2-benzimidazolyl)methyl-N-(2-pyridyl)methyl-N-(bis-2-pyridyl methyl)amine] (L(1)) and [N-bis(1-methyl-2-benzimidazolyl)methyl-N-(bis-2-pyridylmethyl)amine] (L(2)), where one or two pyridyl arms...
15.
Hrovat D, Hou G, Wang X, Borden W
J Am Chem Soc
. 2015 Jul;
137(28):9094-9.
PMID: 26172391
The negative ion photoelectron (NIPE) spectrum of 1,2,4,5-tetraoxatetramethylenebenzene radical anion (TOTMB(•-)) shows that, like the hydrocarbon, 1,2,4,5-tetramethylenebenzene (TMB), the TOTMB diradical has a singlet ground state and thus violates Hund's...
16.
Chen B, Hrovat D, West R, Deng S, Wang X, Borden W
J Am Chem Soc
. 2014 Aug;
136(35):12345-54.
PMID: 25148567
Negative ion photoelectron (NIPE) spectra of the radical anion of cyclopropane-1,2,3-trione, (CO)3(•-), have been obtained at 20 K, using both 355 and 266 nm lasers for electron photodetachment. The spectra...
17.
Chen B, Scott M, Adams B, Hrovat D, Borden W, Lautens M
Org Lett
. 2014 Jul;
16(15):3930-3.
PMID: 25047868
Computational and further experimental investigations of the previously reported diazadienes, obtained via the rearrangement of methylenecyclopropyl hydrazone 1 are reported. Calculations at the CCSD(T)/cc-pVTZ//B3LYP/6-31G(d) level of theory indicate that the...
18.
Ertelt M, Hrovat D, Borden W, Sander W
Chemistry
. 2014 Mar;
20(16):4713-20.
PMID: 24616081
The highly strained 1H-bicyclo[3.1.0]-hexa-3,5-dien-2-one 1 is metastable, and rearranges to 4-oxacyclohexa-2,5-dienylidene 2 in inert gas matrices (neon, argon, krypton, xenon, and nitrogen) at temperatures as low as 3 K. The...
19.
Chen B, Hrovat D, Deng S, Zhang J, Wang X, Borden W
J Am Chem Soc
. 2014 Feb;
136(9):3589-96.
PMID: 24548105
Negative ion photoelectron (NIPE) spectra of the radical anion of meta-benzoquinone (MBQ, m-OC6H4O) have been obtained at 20 K, using both 355 and 266 nm lasers for electron photodetachment. The...
20.
Kozuch S, Hrovat D, Borden W
J Am Chem Soc
. 2013 Dec;
135(51):19282-91.
PMID: 24328213
Qualitative molecular orbital (MO) theory predicts that square-planar tetrasilacyclobutanetetraone D4h-(SiO)4 should, like D4h-(CO)4, have a triplet ground state, and the results of the (U)CCSD(T)-F12b/cc-pVTZ-F12//(U)B3LYP/6-311+G(2df) calculations, reported here, confirm this expectation....