Amanda J. Shirar
Purdue University
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Publication
Featured researches published by Amanda J. Shirar.
Journal of Physical Chemistry A | 2010
Amanda J. Shirar; David S. Wilcox; Kelly M. Hotopp; Giana L. Storck; Isabelle Kleiner; Brian C. Dian
The ground state spectrum of m-methylbenzaldehyde (m-MBA) was measured with a chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer. The methyl rotor on m-MBA introduces an internal rotation barrier, which leads to splitting of the torsional energy level degeneracy into A and E states. Ab initio calculations predict a low torsional barrier for both the O-cis and O-trans conformers, resulting in a large doublet splitting up to several gigahertz in the frequency spectrum. The rotational constants, distortion terms, and V(3) values for both species have been determined from the ground state rotational spectrum using the BELGI-C(s) fitting program. There are significant differences in the torsional potential for the O-cis and O-trans m-MBA conformers. Molecular orbitals and resonance structures for each conformer are analyzed to understand the difference in torsional barrier height as well as the irregular shape of the O-trans torsional potential.
Journal of Physical Chemistry Letters | 2010
Chandana Karunatilaka; Amanda J. Shirar; Giana L. Storck; Kelly M. Hotopp; Erin Blaze Biddle; Rickie Crawley; Brian C. Dian
European Journal of Inorganic Chemistry | 2006
Wei-Zhong Chen; John D. Protasiewicz; Amanda J. Shirar; Tong Ren
Chemical Physics Letters | 2011
David S. Wilcox; Amanda J. Shirar; Owen L. Williams; Brian C. Dian
Archive | 2011
David S. Wilcox; Amanda J. Shirar; Owen L. Williams; Brian C. Dian
Archive | 2010
Amanda J. Shirar; Kelly M. Hotopp; David S. Wilcox; Brian C. Dian
Archive | 2010
David S. Wilcox; Kelly M. Hotopp; Amanda J. Shirar; Brian C. Dian
Archive | 2010
Kelly M. Hotopp; David S. Wilcox; Amanda J. Shirar; Brian C. Dian
Archive | 2010
Amanda J. Shirar; Kelly M. Hotopp; David S. Wilcox; Brian C. Dian
Archive | 2008
Chandana Karunatilaka; Kelly M. Hotopp; Amanda J. Shirar; Giana L. Storck; Brian C. Dian