CCL: Correctly drawing aromatic compounds

 Sent to CCL by: "Jason D'Acchioli" [jdacchio###gmail.com]
 Aaron,
 	It seems to me like the best way to approach your problem is from a simple
 Lewis-structure perspective. Perhaps I'm being naive--colleagues, please correct
 me if I'm mistaken--but even for a structure like coronene, you can predict
 double bonds with pen and paper. Are you using coronene to model larger
 "sheets" or extended nanostructures?
 Be well,
 Jason
 On Mar 23, 2011, at 3:57 PM, Deskins, N Aaron nadeskins]-[WPI.EDU wrote:
 >
 > Sent to CCL by: "Deskins, N Aaron" [nadeskins---WPI.EDU]
 > Thank you all for your suggestions. I’m looking into other software
 (ChemDraw) that may do a better job drawing some of these aromatics.
 >
 > But a more fundamental question is how do you predict the number of double
 bonds? I don’t want to have to assume that a particular program is
 drawing the structure right, unless absolutely necessary. Much better is to
 determine the number of C=C bonds myself (as mentioned in my first email, I want
 to run some isodesmic reactions on these). Coronene and other small aromatics
 are easy because there are plenty of references on these structures. But
 I’d like to look at other large compounds for which there is likely
 little data available. Someone must have some theory/method to determining the
 ideal number of double bonds in an aromatic structure.
 >
 > Any more ideas?
 >
 > N. Aaron Deskins
 > Assistant Professor
 > Chemical Engineering Department
 > Worcester Polytechnic Institute
 > http://users.wpi.edu/~nadeskins>;
 >
 *******************************************
 Jason D'Acchioli
 Assistant Professor of Chemistry
 University of Wisconsin-Stevens Point
 2001 Fourth Avenue
 Stevens Point, WI 54481
 http://chemdac.uwsp.edu