Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1252118 | Vibrational Spectroscopy | 2009 | 8 Pages |
Abstract
The possible stable forms of 3-phenylpropylamine (3-PPA) molecule were experimentally and theoretically studied by infrared and Raman spectroscopy. FT-IR and Raman spectra of 3-PPA were recorded in the regions of 4000-400Â cmâ1 and 3700-60Â cmâ1, respectively. The potential energy surface corresponding to the internal rotations of the molecule was investigated by semi-empirical quantum mechanical methods, and appropriate conformers defined with B3LYP hybrid density functional theory method along with the basis sets of different size and type. Results from experimental and theoretical data showed the trans-trans-gauche (TTG) to be the most stable form of a 3-PPA molecule.
Keywords
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Arslan Ãnal, Mustafa Åenyel, Åükrü Åentürk,