Crystal Engineering on Organic Pigments
Crystal Engineering on Organic Pigments
Crystal Engineering on Organic Pigments
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Lattice energy minimizati<strong>on</strong>s (CRYSCA)<br />
1 �<br />
6 C r 1 qi<br />
q �<br />
E �<br />
�<br />
ij<br />
j<br />
� ��<br />
� � �<br />
� A�rij<br />
�B<br />
�e<br />
� � � �E<br />
2 �<br />
4<br />
i j 0 r �<br />
�<br />
��� ij �<br />
A, B, C: Force field params. (C,H,B,N,O,F,Cl,Br,Si,metals)<br />
q: Atomic charges<br />
E intramol. : Intramolecular energy, depending <strong>on</strong> the<br />
intramolecular degrees of freedom,<br />
intramol .<br />
e.g. for : 6-term cosine series<br />
� fitted to ab initio calculati<strong>on</strong>s<br />
[M.U. Schmidt, U. Englert, J. Chem. Soc., Dalt<strong>on</strong> Trans. 1996, 2077-82]
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