Conformational and Structural Determinations of Substituted Four and Five Membered Rings by Infrared, Raman, and Microwave Spectral Studies
Date
2014Metadata
[+] Show full item recordAbstract
Studies of the structure and conformational stabilities of molecules have become
increasingly important due in part to advances in the fields of biochemistry and nanochemistry.
Specifically the conformation of organoamines is currently at work in every
human alive with this arising from the amino acids in proteins and the substituted bases
in DNA and RNA. The importance of conformational stability is further demonstrated in
biological systems by enzyme binding where the conformational changes of the protein
can change the binding site either enhancing or deactivating the enzyme. These systems
however tend to have relatively large molecules with many conformers. Thus in this work
we explore the use of multiple spectroscopies to stuy four and five membered rings and
amines. Infrared, far-infrared, and Raman spectroscopy to of vapor, liquid, solid, and rare
gas solutions to determine vibrational assignments, conformational stabilities, and even
some structural parameters. We combine this vibrational approach with ab initio
calculations and microwave spectroscopy for greatly improved conformational and
structural studies. Also explored are new methodologies of variable temperature Raman
spectra of rare gas solutions to improve conformational stuies of polar compounds or
compounds with four or more conformers. Additionally chirped-pulse FT microwave
spectroscopy has been applied to structural problems to greatly improve the structural
parameters.
Table of Contents
Introduction -- Experimental and theoretical methods -- The r0 structural parameters, conformational stability, and vibrational assignment of equatorial and axial cyanocyclobutane -- The r0 structural parameters, conformational stability, and vibrational assignment of equatorial and axial bromocyclobutane -- The conformational stability, r0 structural parameters, and vibrational assignments of mono-substituted cyclobutanes: fluorocyclobutane -- Conformational and structural studies of cyclobutylsilane from temperature dependent infrared spectra of xenon solutions and ab initio calculations -- Structural and conformational studies from temperature dependent infrared spectra of xenon solutions and ab initio calculations of cyclobutylgermane -- Microwave and infrared spectra, adjusted r0 structural parameters, conformational stabilities, vibrational assignments and theoretical calculations of cyclobutylcarboxylic acid chloride -- Infrared and raman spectra, ab initio calculations, conformational stability and vibrational assignments and theoretical calculations of cyclobutylcarboxylic acid chloride -- Infrared and raman spectra, ab initio calculations, conformational stability and vibrational assignment of 1-bromo-1-silacyclopentane -- Conformational and structural studies of ethynylcyclopentane from temperature dependent raman spectra of xenon solutions and ab initio calculations -- Microwave, infrared, and raman spectra, structural parameters, vibrational assignments and theoretical calculations of 1.3-disilacyclopentane -- Microwave, infrared, and raman spectra, structural parameters, vibrational assignments and theoretical calculations of 1,1,3,3-tetrafloro-1.3-disilacyclopentane -- Conformational and structural studies of 2,2-difluoroethylamine from temperature dependent infrared spectra of xenon solution and ab initio calculations -- Conformational and structural studies of n-propylamine from temperature dependent raman and far infrared spectra of xenon solutions and ab initio calculations -- Conformational and structural studies of 2,2,2-trifluoroethylamine form temperature dependent raman spcctra of xenon solutions and ab initio calculations -- Conformational, vibrational, and structural studies of 2,2,3,3,3-pentafluoropropylamine from raman and infrared spectra of gas, liquid, xenon solutions, and solid supported by ab initio calculations -- Conformational and structural studies of isopropylamine from temperature dependent raman spectra of xenon solutions and ab initio calculations -- Infrared and raman spectra, r0 structural parameters, conformational stability, and vibrational assignment of 2-cyanoethylamine -- The R0 parameters, conformational stability, barriers to internal rotation, and vibrational assignments for trans and gauche ethanol -- Microwave, infrared, and raman spectra, r0 structural parameters, conformational, stability, and vibrational assignment of allyl thiol -- Reference list -- Appendix A. Supplemental information
Degree
Ph.D.