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Experimental and Theoretical Studies of Polycarbocyclic Compounds

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Part I. Diels-Alder cycloadditions of 1,2,3,4,9,9-hexachloro-1α,4α,4aα,8aβ-tetrahydro-l,4-methanonaphthalene (32) and 1,2,3,4,9,9-hexachloro-lα,4α,6,7- tetrahydro-l,4-methanonaphthalene (33) to 4-methyl- and 4-phenyl-l,2,4-triazoline-3,5-dione [MTAD and PTAD, respectively] and to N-methylmaleimide (NMM) have been studied. The structures of several of the resulting cycloadducts were determined by X-ray crystallographic methods. The observed stereoselectivity of each of these Diels-Alder reactions was further investigated via application of theoretical methods. Thus, semiempirical (AMI) and ab initio molecular orbital calculations were used to calculate relative energies. Ab initio calculations were employed to perform frontier molecular orbital analyses of diene-dienophile interactions.

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xi, 191 leaves : ill.

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Shukla, Rajesh, 1964- May 1998.

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This dissertation is part of the collection entitled: UNT Theses and Dissertations and was provided by UNT Libraries to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 69 times . More information about this dissertation can be viewed below.

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  • Shukla, Rajesh, 1964-

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Part I. Diels-Alder cycloadditions of 1,2,3,4,9,9-hexachloro-1α,4α,4aα,8aβ-tetrahydro-l,4-methanonaphthalene (32) and 1,2,3,4,9,9-hexachloro-lα,4α,6,7- tetrahydro-l,4-methanonaphthalene (33) to 4-methyl- and 4-phenyl-l,2,4-triazoline-3,5-dione [MTAD and PTAD, respectively] and to N-methylmaleimide (NMM) have been studied. The structures of several of the resulting cycloadducts were determined by X-ray crystallographic methods. The observed stereoselectivity of each of these Diels-Alder reactions was further investigated via application of theoretical methods. Thus, semiempirical (AMI) and ab initio molecular orbital calculations were used to calculate relative energies. Ab initio calculations were employed to perform frontier molecular orbital analyses of diene-dienophile interactions.

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xi, 191 leaves : ill.

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UNT Theses and Dissertations

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  • May 1998

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  • March 26, 2014, 9:30 a.m.

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  • Aug. 14, 2014, 2:48 p.m.

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Shukla, Rajesh, 1964-. Experimental and Theoretical Studies of Polycarbocyclic Compounds, dissertation, May 1998; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc279238/: accessed January 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; .