Calculated xtal structure?
- From: Uncle Al <UncleAl0@xxxxxxxxxxxxx>
- Date: Tue, 28 Jun 2005 23:22:37 -0000
Does anybody have software to calculate a probable crystal lattice
given only molecular structure?
CrystalG
Acta Cryst. B58 647-661 (2002)
Cryst. Eng. Comm 44 (2001)
Oppositely charged spheres of similar radius usually form close-packed
lattices. What crystal lattice will obtain if the spheres are
chiral? Consider a 1:1 salt of oppositely charged trivalent
three-bladed homochiral propellers. The 1:1 trivalent cations and
anions will give a tightly bound crystal lattice (e.g., Madelung
energy). What will be the space group of that lattice? It must be
one of the 65 chiral space groups.
Please post 'em if you've got 'em.
http://www.mazepath.com/uncleal/xions.png
Stereopair images, isolated ions
/\-[Co(en)3](3+) /\-[Co(ox)3)(3-)
or
/_\-[Co(en)3](3+) /_\-[Co(ox)3)(3-)
http://www.mazepath.com/uncleal/xsalt.png
Stereopair images, the salts
Inorg. Syn. 6 186 (1960)
[Co(en)3](3+)
en = 1,2-diaminoethane
Acta Cryst. E57 m448-m450 (2001)
Inorg. Syn. 8 204 (1966)
[Co(ox)3](3-)
ox = oxalate dianion
--
Uncle Al
http://www.mazepath.com/uncleal/
(Toxic URL! Unsafe for children and most mammals)
http://www.mazepath.com/uncleal/qz.pdf
.
- Prev by Date: Re: Quantum Babbage Machine? Nanotube Superposition?
- Next by Date: Administrivia: Welcome to sci.nanotech!
- Previous by thread: Quantum Babbage Machine? Nanotube Superposition?
- Index(es):
Relevant Pages
|
