Subject: Summary calix(4)arenes

From: "Abonyi Janos" <[email-masked]>
Date: Sun, 5 Mar 1995 17:37:23 +0100

To the CCL Subscribers:

On 27 Feb. 1995, I posted some questions concerning calixarenes.
I received a number of helpfull responses.
I have summarized those.
To all of you, who sent, thank you very much !
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My original question:

Hi,
I am intrested in calix(4)arenes.
I am making molecular mechanics, dimamics calcualtion and energetical
study for alkyled Calix(4)arens, but I havent got X-ray structures.
I would like to make molecular dinamics simulation in solvelt.
I need some info about metods, publications, and force field parameters.
I am using Cerius2, Spartan, PCMODEL and MM3.

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The answers:
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From:    Gouldson P R ([email-masked])

Have a look for the Amber suit of programs you amy have to work out or estimate
the force fields slightly in an .frcmod file but you can do that from the code

There is a http page for the group at San Fran that developed the program

http://www.amber.ucsf.edu/amber/amber.html

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From:    Francois BAYARD ([email-masked])

Most of crystal structures of calix(4)arens are in the Cambridge
Databank

Follow the papers I published in the laboratory where I worked
previously:

Reconnaissance moliculaire des xylhnes par le paraisopropyli- calix(4)arhne

R.Perrin, M.Bourakhouadar, M.Perrin, Oehler, F.Gharnati, S.Lecocq, J.Royer,
C.Dicoret et F.Bayard

C.R.Acad.Sci.Paris, 1991 12 (II) 1135-1140

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Exploration of reaction paths for the interconversion of conformers f
calix(4)arenes using mmp2 calculations

J.Royer, F.Bayard and C.Decoret

J. Chim. Phys. 1990, 87 1695-1700

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The conformational properties of calix(4)arenes 1H NMR and molecular
mechanics calculations

F.Bayard, C.Decoret, D.Pattou, J.Royer, A.Satrallah and J.Vicens

J. Chim. Phys., 1989, 86(5), 945-954
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From:    Lipkowitz ([email-masked])

I published a paper on this topic. It contains some cautionary information.
See: Lipkowitz& Pearl, J. Org. Chem., 1993, 58(24), 6729-36.

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From:    Randy Zauhar (uunet.uu.net!tripos!rigel!zauhar)

    My collaborator Alex Varnek (U. Strasbourg) has done a lot of work
  on these compounds, including dynamics in various solvents. One paper is
  Varnek, et. al., J. Comp. Chem., vol 16 p. 1 (1995). He has other stuff
  submitted.

     Randy
All opinions expressed here are mine, not my employer's
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From:    Tom Stockfisch ([email-masked])

Have you  seen the article in JACS 1995, 117 on these compounds, together
with anions and radicals?
--
Tom Stockfisch, BIOSYM Technologies	[email-masked]

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From:    [email-masked] ([email-masked])

the following recent publications might be usefull
to you:

T. Harada et al., Tetrahedron, 50(47), pp.
13377-13394, 1994.

I. Thondorf et al., J. Chem. Soc. Perkin Trans. 2,
1994, pp. 2259-2267.

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 Janos Abonyi                     |
 University of Veszprem           |
 Dept. Org. Chem	          | Phone: +36-(94)-321833
 Veszprem, H-8201                 |
 Egyetem u. 10                    | Email: [email-masked]
 P.O.Box 158                      |
 HUNGARY                          |
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