a Proposal for a General Method for Determining Semi-Experimental Equilibrium Structures of Carbon Atom Backbones

Details a Proposal for a General Method for Determining Semi-Experimental Equilibrium Structures of Carbon Atom Backbones a Proposal for a General Method for Determining Semi-Experimental Equilibrium Structures of Carbon Atom Backbones

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confetc05c&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Physics

Microwave (Rotational)

Scientific paper

Semi-experimental equilibrium structures are determined from ground state rotational constants derived from the analysis of rotational transitions in high-resolution spectra and from the quantum chemical calculation of spectroscopic alphas. In the full application of this method, spectra of numerous isotopic species must be investigated. Most of these isotopic species require specialized synthesis. We now propose focusing on the carbon atoms, for which microwave spectroscopy routinely yields spectra for polar molecules with 13C substitution in natural abundance. Needed spectroscopic alphas can be computed with Gaussian software. Application of the Kraitchman substitution relationships gives Cartesian coordinates for the carbon atoms and thence bond parameters for the carbon backbone. This method will be evaluated with ethylene, 1,1-difluoroethylene, 1,1-difluorocyclopropane, propene, and butadiene. The method will then be applied to cis-hexatriene and the two conformers of glycidol.
R. D. Suenram, B. H. Pate, A. Lessari, J. L. Neill, S. Shipman, R. A. Holmes, M. C. Leyden, and N. C. Craig, J. Phys. Chem. A 113, 1864-1868 (2009).
A. R. Conrad, N. H. Teumelsan, P. E. Wang, and M. J. Tubergen, J. Phys. Chem. A 114, 336-342 (2010).

Affiliated with

Also associated with

No associations

Rating

a Proposal for a General Method for Determining Semi-Experimental Equilibrium Structures of Carbon Atom Backbones does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with a Proposal for a General Method for Determining Semi-Experimental Equilibrium Structures of Carbon Atom Backbones, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and a Proposal for a General Method for Determining Semi-Experimental Equilibrium Structures of Carbon Atom Backbones will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1593051