Abstract/Details

Vibrational spectrum, ab initio calculations, conformational stabilities and assignment of fundamentals of small flexible molecules


2010 2010

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Abstract (summary)

Ab initio calculations were utilized to demonstrate the theory behind molecular properties and were correlated to actual spectroscopic results in the infrared and Raman. Symmetrical aspects of small flexible molecules were examined to determine how symmetry coordinates mix in the potential energy distribution and whether these are infrared and Raman active.

The difficulty is the spectroscopic landscape of the spectrum gets extremely complicated even in very small carbon chain dihalides. The example of 1,4-dichlorobutane is provided. The work here will provide a solid reference for future research as we have found in previous work that 1,2-dibromopropane, a sensitive compound, has in previous publications shown what looks to be degradation. Three other publications are in preparation allyldichlorosilane, n-butylgermane and n-butylsilane of which the two finial compounds have conformers with the same symmetry.

Instrumentation has been updated to be continually maintained and upgraded to be viable and competitive. Times for crystallizations of spectroscopic compounds for the IR and Raman cold cells can exceed 50-60 hours of continuous annealing. Modification and development of equipment allowed a level of automation and a much more precise temperature control at lower temperatures that would not have been possible before.

Indexing (details)


Subject
Analytical chemistry;
Physical chemistry
Classification
0486: Analytical chemistry
0494: Physical chemistry
Identifier / keyword
Pure sciences, Conformers, Flexible molecules, Infrared, Raman, Rotational isomerism
Title
Vibrational spectrum, ab initio calculations, conformational stabilities and assignment of fundamentals of small flexible molecules
Author
LaPlante, Arthur James
Number of pages
211
Publication year
2010
Degree date
2010
School code
0118
Source
DAI-B 71/07, Dissertation Abstracts International
Place of publication
Ann Arbor
Country of publication
United States
ISBN
9781124072838
Advisor
Stidham, Howard D.
Committee member
Metz, Ricardo; Schnell, Danny; Voigtman, Edward, Jr.
University/institution
University of Massachusetts Amherst
Department
Chemistry
University location
United States -- Massachusetts
Degree
Ph.D.
Source type
Dissertations & Theses
Language
English
Document type
Dissertation/Thesis
Dissertation/thesis number
3409616
ProQuest document ID
737539524
Copyright
Database copyright ProQuest LLC; ProQuest does not claim copyright in the individual underlying works.
Document URL
http://search.proquest.com/docview/737539524
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