From owner-chemistry@ccl.net Wed Mar 23 20:45:00 2011 From: "Jason D Acchioli jdacchio|*|gmail.com" To: CCL Subject: CCL: Correctly drawing aromatic compounds Message-Id: <-44195-110323204327-733-Jk4LJqnQ/mUw6F1yBxONZw*_*server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Wed, 23 Mar 2011 19:43:14 -0500 Mime-Version: 1.0 (Apple Message framework v1082) 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