Re: ORGLIST: Re: Extinction Coefficient Calculation

Date view Thread view Subject view Author view Attachment view

From: Prof T P radhakrishanan (tprsc$##$uohyd.ernet.in)
Date: Wed Feb 09 2000 - 09:06:41 EST

On Tue, 8 Feb 2000, antonio regla wrote:

> Does anyone know a reference or a software, preferably
> free, which allows one to calculate the extinction
> coefficient of a conjugated diene system, such as that
> of o-quinodimethanes? I would appreciate any
> information you may provide. Thank you.
> Antonio Regla
> School of Pharmacy
> Universidad Autonoma de Morelos
> Cuernavaca, Mexico

AM1 procedure implemented in MOPAC program allows calculation of
oscillator strengths from which the extinction coefficient can
be estimated. Ab initio programs can also be used.

T.P.Radhakrishnan
School of Chemistry
University of Hyderabad, India

__________________

ORGLIST - Organic Chemistry Mailing List
Website and Archive: http://www.orglist.net/
List coordinator: Joao Aires de Sousa (jas$##$mail.fct.unl.pt)

Date view Thread view Subject view Author view Attachment view

This archive was generated by hypermail 2.1.4 : Fri Sep 19 2003 - 12:15:34 EDT