Subject: CD spectrum in UV/VIS region: question

From: "Kalju Kahn" <[email-masked]>
Date: Mon, 23 Dec 1996 16:09:38 -0600

Dear Netters,

Could anyone suggest a program or method to calculate a CD
spectrum in UV/VIS region for an organic compound (heterocyclic)
with single chiral center. I have the experimental CD spectrum and
my puropse of calculations is to assign the absolute (R or S)
configuration to this compound. I also have an educated guess
what is the structure for this compound (except stereochemistry at
chiral carbon). So I am looking for program that takes the coordinates
of the compound (and maybe a wavefunction) as input and calculates
the position of positive and negative CD bands.

  Thank you in advance for any help.
  Merry Christmas!

Kalju Kahn
Graduate Student

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Kalju Kahn			e-mail: [email-masked]
Dept. of Biochemistry		phone:  (573)882-1359
Univ. of Missouri-Columbia	fax:    (573)884-4812