CCL: Correctly drawing aromatic compounds
- From: "Deskins, N Aaron" <nadeskins:-:WPI.EDU>
- Subject: CCL: Correctly drawing aromatic compounds
- Date: Wed, 23 Mar 2011 16:57:36 -0400
Sent to CCL by: "Deskins, N Aaron" [nadeskins---WPI.EDU]
Thank you all for your suggestions. Iâm 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 donât 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 Iâd 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
Chemical Engineering Department
Worcester Polytechnic Institute