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Infrared spectra of some isotopomers of isopropylamine: A theoretical study

✍ Scribed by Daniel Zeroka; James O. Jensen; Alan C. Samuels

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 338 KB
Volume: 72
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)72:2<109::aid-qua4>3.0.co;2-1

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✦ Synopsis

The normal-mode frequencies and the corresponding vibrational assignments of some isotopomers of isopropylamine are examined theoretically using the Gaussian 94 set of quantum chemistry codes at the MP2 level of theory using a 6-311g** basis set. In particular deuteration of the NH hydrogen atoms as well as the deuteration 2 of the CH hydrogen atoms, the ␣-CH hydrogen atom, and various combinations of 3 deuteration of isopropylamine are examined. Correction factors for predominant vibrational motions are reported and compared for a number of isotopomers of s-transand gauche-isopropylamine. Comparison of theoretically predicted infrared spectra with experimental spectra is made for isotopomers for which experimental data exist. Enthalpy, entropy, and Gibbs free energy changes are considered for the trans ª gauche transformation. An amino torsional potential is deduced and barrier heights are calculated for the trans ª gauche, gauche ª trans, and gauche ª gauche transformations. ᮊ 1999

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