Phil,
IUPAC definition of conformer and conformation in the link below
may be useful as a standard.
http://www.chem.qmul.ac.uk/iupac/stereo/BC.html#32
Pavel Petukhov (UIC)
-----Original Message-----
From: qsar_society-admin[#]accelrys.com
[mailto:qsar_society-admin%x%accelrys.com] On Behalf Of Alexander Tropsha
Sent: Friday, January 16, 2004 4:48 PM
To: qsar_society:+:accelrys.com
Subject: RE: QSAR - conformation vs conformer
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--- Phil, If I remember correctly the definitions from my undergraduate chemistry books (which were translated from English), the "conformer" is an (well-known) energetically stable conformation (such as +gosh for butane) whereas "conformation" can be characterized by any torsional angle of the underlying single bond. I believe in your example below you ought to use "conformation" unless you compare (as in my example) three conformers of butane and refer to trans-butane as the lowest of the three. Cheers, =Alex= -----Original Message----- From: qsar_society-admin|-|accelrys.com [mailto:qsar_society-admin^accelrys.com] On Behalf Of Hammond, Phil Sent: Friday, January 16, 2004 3:29 PM To: qsar_society * accelrys.com Subject: QSAR - conformation vs conformer NB: Unless you reset the To: line, your reply goes to the entire list --- Hi all, I wonder if anyone has favorite definitions for conformation and conformer that they might be willing to share. There is some discussion in our group with regards to which should be used for a single, specific spatial arrangement of the atoms of a compound. For example " The lowest energy conformation was found to be..." or "The conformer showing the lowest energy was found to be..." Any insight would be appreicated. Is there a standard that is now recommended in publications? Phil Hammond _______________________________________________ qsar_society mailing list qsar_society[a]accelrys.com http://ftp2.accelrys.com/mailman/listinfo/qsar_society _______________________________________________ qsar_society mailing list qsar_society ~ accelrys.com http://ftp2.accelrys.com/mailman/listinfo/qsar_societyReceived on 2004-01-18 - 17:33 GMT
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