Issue 2, 2002
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

Computer simulations to calculate accurate molecular properties: are the widely reported densities of coumarin and indole erroneous?

Prem K. C. Paul,*a   Stuart Frasera  and  David Rigbyb  

* Corresponding authors

a Unilever Research, Portsunlight Laboratory, Wirral, UK

b Accelrys Inc., 9685 Scranton Road, CA, San Diego 92121, USA

Abstract

Molecular dynamics simulations on coumarin and indole indicate that their widely reported densities are incorrect and this was vindicated by subsequent measurements.

Graphical abstract: Computer simulations to calculate accurate molecular properties: are the widely reported densities of coumarin and indole erroneous?

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Article information

DOI
https://doi.org/10.1039/B110649J
Article type
Communication
Submitted
20 Nov 2001
Accepted
12 Dec 2001
First published
02 Jan 2002

J. Chem. Soc., Perkin Trans. 2, 2002, 199-200

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Computer simulations to calculate accurate molecular properties: are the widely reported densities of coumarin and indole erroneous?

P. K. C. Paul, S. Fraser and D. Rigby, J. Chem. Soc., Perkin Trans. 2, 2002, 199 DOI: 10.1039/B110649J

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