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The effects of structural changes on...

Stanford University.

The effects of structural changes on the reactivity and energetics of gas-phase negative ions.

Record Type:	Electronic resources : Monograph/item
Title/Author:	The effects of structural changes on the reactivity and energetics of gas-phase negative ions.
Author:	Walthall, David Alan.
Description:	162 p.
Notes:	Adviser: John I. Brauman.
Notes:	Source: Dissertation Abstracts International, Volume: 65-09, Section: B, page: 4595.
Contained By:	Dissertation Abstracts International65-09B.
Subject:	Chemistry, Physical.
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3145570
ISBN:	0496045326

The effects of structural changes on the reactivity and energetics of gas-phase negative ions.
Walthall, David Alan.

The effects of structural changes on the reactivity and energetics of gas-phase negative ions. - 162 p.

Adviser: John I. Brauman.

Thesis (Ph.D.)--Stanford University, 2004.

A computational model based on classical molecular rotation provides insight into the observability of dipole bound states. The model tracks an ensemble of dipole bound states. Their motion in space is integrated as a function of time, which provides a means to analyze the lifetimes of the dipole bound states. Some exceptions show the limitations of the model, but also provide insight into the autodetachment mechanism.

ISBN: 0496045326Subjects--Topical Terms:

226924
Chemistry, Physical.

The effects of structural changes on the reactivity and energetics of gas-phase negative ions.
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100 0 $a Walthall, David Alan. $3 228036
245 1 4 $a The effects of structural changes on the reactivity and energetics of gas-phase negative ions.
300 $a 162 p.
500 $a Adviser: John I. Brauman.
500 $a Source: Dissertation Abstracts International, Volume: 65-09, Section: B, page: 4595.
502 $a Thesis (Ph.D.)--Stanford University, 2004.
520 # $a A computational model based on classical molecular rotation provides insight into the observability of dipole bound states. The model tracks an ensemble of dipole bound states. Their motion in space is integrated as a function of time, which provides a means to analyze the lifetimes of the dipole bound states. Some exceptions show the limitations of the model, but also provide insight into the autodetachment mechanism.
520 # $a Equilibrium gas phase acidities of the six isomeric cyclohexanediols were measured in a FT-ICR; the acidities vary over 11 kcal/mol because of hydrogen bonding and geometric strain. Density functional theory calculations (DFT) gave good agreement with the experimental acidities. Methanol-methoxide and methanol-methanol interactions were used as a model for the hydrogen bonding.
520 # $a Photodetachment cross sections for a series of cyclic enolates were measured using a cw-ICR. We report electron affinities for the radicals corresponding to removal of the extra electron from a series of methyl substituted cyclic ketone enolate anions. The effect of alkylation on the electron affinities and the effect of vibrational modes on the lifetimes of dipole bound states are discussed.
520 # $a The acidities of the long chain normal alcohols, 1-pentanol to 1-nonanol were determined using infrared multiple photon activation of alcohol-alkoxide complexes in a FT-ICR. We evaluate the applicability of infrared multiple photon dissociation (IRMPD) as a kinetic method for thermochemical determinations by comparing our results to previous studies using different experimental methods.
520 # $a This work attempts to elucidate some effects of geometry on the physical properties of molecules and anions. We make use of a variety of techniques on two different ion cyclotron resonance mass spectrometers.
520 # $a Using the silane kinetic method, we found that the vinyl hydrogens of trans-2-butene are more acidic than the vinyl hydrogens of cis-2-butene by 4.5 kcal/mol, and that the acidities of ethene and the secondary vinyl hydrogen of propene lie between the two butenes. DFT calculations are in good agreement with the experiments. The results are discussed in terms of steric interactions, polarizabilities, dipole-dipole interactions, and charge-dipole interactions.
590 $a School code: 0212.
650 # 0 $a Chemistry, Physical. $3 226924
690 $a 0494
710 0 # $a Stanford University. $3 212607
773 0 # $g 65-09B. $t Dissertation Abstracts International
790 $a 0212
790 1 0 $a Brauman, John I., $e advisor
791 $a Ph.D.
792 $a 2004
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