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Theoretical studies of the solvation, dynamics, and photochemistry of ethylene, retinal protonated Schiff base, oligocellulose, and Gd(III) clusters.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Theoretical studies of the solvation, dynamics, and photochemistry of ethylene, retinal protonated Schiff base, oligocellulose, and Gd(III) clusters./
作者:	Owens, Jane Michelle.
面頁冊數:	1 online resource (176 pages)
附註:	Source: Dissertations Abstracts International, Volume: 66-12, Section: B.
Contained By:	Dissertations Abstracts International66-12B.
標題:	Chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3160937click for full text (PQDT)
ISBN:	9780496946365

Theoretical studies of the solvation, dynamics, and photochemistry of ethylene, retinal protonated Schiff base, oligocellulose, and Gd(III) clusters.
Owens, Jane Michelle.

Theoretical studies of the solvation, dynamics, and photochemistry of ethylene, retinal protonated Schiff base, oligocellulose, and Gd(III) clusters. - 1 online resource (176 pages)

Source: Dissertations Abstracts International, Volume: 66-12, Section: B.

Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2004.

Includes bibliographical references

Computational studies were performed on ethylene, a retinal protonated Schiff base (RPSB) analog, gadolinium water complexes, and cellulose oligomers. A number of re-optimized semi-empirical parameter sets based on AM1 were created that better describe the excited state potential energy surface of ethylene. These parameter sets varied greatly but could be rationalized by a simplified model of pyramidalization. The new parameter sets were well-behaved, yielding improved results even for portions of the potential energy surface that were not included in the re-optimization. A re-optimized parameter set based on PM3 was created to reproduce ab initio data for the excited state of an RPSB analog. The relative energies at several stationary points were greatly improved from those found with PM3. The new parameter set yields isosenergetic C11-C12 twisted and C13-C14 twisted MECs and also correctly depicts the peaked topography of the potential energy surface around the C 11-C12 twisted MECI and the sloped topography around the C13-C14 twisted MECI. Excited state dynamics calculations of the analog in the gas phase were performed with the re-optimized parameter set. These calculations showed a heavy preference for rotation about the C11-C12 bond and that intersection topography affects the dynamics of transitions between electronic states, but this difference is not necessarily evidenced in the product ratio. The geometries and binding energies of Gd3+(H2O) 2, Gd3+(H2O)3, Gd3+(H 2O)4, and Gd3+(H2O)6 complexes were determined by electronic structure methods. A 46-electron, 1s-4d, ECP on Gd(III) and triple zeta basis sets were implemented at the UHF level and with MP2 correlation. Frequency, NBO, and NEDA analyses were performed. The binding energies are large, 194.71, 272.31, 340.48, and 444.82 kcal/mol, with significant contributions from charge transfer and water polarization. The solution dynamics of an anomerically pure series of cellulose oligomers have been studied by 13C NMR relaxation techniques and compared to molecular dynamics (MD) simulations. We found evidence of anisotropic motion across the series, with experimentally determined order parameters (S 2) ranging from 0.30 to 0.52 and computationally determined S 2 values of 0.40 to 0.73. Together experiment and simulation indicate that each glycosidic linkage becomes much more rigid as the oligosaccharide increases in length.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2023

Mode of access: World Wide Web

ISBN: 9780496946365Subjects--Topical Terms:

516420
Chemistry.
Subjects--Index Terms:

EthyleneIndex Terms--Genre/Form:

542853
Electronic books.

Theoretical studies of the solvation, dynamics, and photochemistry of ethylene, retinal protonated Schiff base, oligocellulose, and Gd(III) clusters.
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500 $a Advisor: Martinez, Todd; Petillo, Peter.
502 $a Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2004.
504 $a Includes bibliographical references
520 $a Computational studies were performed on ethylene, a retinal protonated Schiff base (RPSB) analog, gadolinium water complexes, and cellulose oligomers. A number of re-optimized semi-empirical parameter sets based on AM1 were created that better describe the excited state potential energy surface of ethylene. These parameter sets varied greatly but could be rationalized by a simplified model of pyramidalization. The new parameter sets were well-behaved, yielding improved results even for portions of the potential energy surface that were not included in the re-optimization. A re-optimized parameter set based on PM3 was created to reproduce ab initio data for the excited state of an RPSB analog. The relative energies at several stationary points were greatly improved from those found with PM3. The new parameter set yields isosenergetic C11-C12 twisted and C13-C14 twisted MECs and also correctly depicts the peaked topography of the potential energy surface around the C 11-C12 twisted MECI and the sloped topography around the C13-C14 twisted MECI. Excited state dynamics calculations of the analog in the gas phase were performed with the re-optimized parameter set. These calculations showed a heavy preference for rotation about the C11-C12 bond and that intersection topography affects the dynamics of transitions between electronic states, but this difference is not necessarily evidenced in the product ratio. The geometries and binding energies of Gd3+(H2O) 2, Gd3+(H2O)3, Gd3+(H 2O)4, and Gd3+(H2O)6 complexes were determined by electronic structure methods. A 46-electron, 1s-4d, ECP on Gd(III) and triple zeta basis sets were implemented at the UHF level and with MP2 correlation. Frequency, NBO, and NEDA analyses were performed. The binding energies are large, 194.71, 272.31, 340.48, and 444.82 kcal/mol, with significant contributions from charge transfer and water polarization. The solution dynamics of an anomerically pure series of cellulose oligomers have been studied by 13C NMR relaxation techniques and compared to molecular dynamics (MD) simulations. We found evidence of anisotropic motion across the series, with experimentally determined order parameters (S 2) ranging from 0.30 to 0.52 and computationally determined S 2 values of 0.40 to 0.73. Together experiment and simulation indicate that each glycosidic linkage becomes much more rigid as the oligosaccharide increases in length.
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538 $a Mode of access: World Wide Web
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650 4 $a Physical chemistry. $3 1981412
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653 $a Oligocellulose
653 $a Retinal
653 $a Schiff base
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