Applications of ab initio molecular orbital theory to large organic molecules.
Item
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Title
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Applications of ab initio molecular orbital theory to large organic molecules.
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Identifier
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AAI9029965
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identifier
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9029965
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Creator
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Peck, Rosalie Carelti.
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Contributor
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Adviser: Jerome M. Schulman
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Date
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1990
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Language
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English
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Publisher
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City University of New York.
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Subject
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Chemistry, Physical
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Abstract
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Ab initio energies were calculated at the SCF level in the STO-3G, 3-21G, and 6-31G{dollar}\sp{lcub}*{rcub}{dollar} basis sets on a variety of benzenoid and nonbenzenoid aromatic hydrocarbons at their STO-3G and 6-31G{dollar}\sp{lcub}*{rcub}{dollar} geometries, ranging from benzene to coronene. It is shown that (1) the enthalpy changes for homodesmic reactions involving only benzenoid aromatics can be computed accurately in all three bases, and (2) there exist group equivalents for each basis set that enable conversion of ab initio total SCF energies to accurate heats of formation for both large and small benzenoids. Several examples are used to demonstrate the application of the group equivalent method to the determination of the heats of formation of substituted benzenes. The implications of these results concerning the correlation energies of aromatic hydrocarbons is discussed.;The conformational potential energy surface of pilocarpine, a muscarinic agonist, is calculated with several methods including ab initio. A model previously developed for classical semi-rigid agonists is applied along with the structure of muscarine in order to deduce a possible active conformation of pilocarpine. The mode of interaction with the muscarinic receptor is also discussed.
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Type
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dissertation
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Source
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PQT Legacy CUNY.xlsx
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degree
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Ph.D.
