ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The structure of 2,3-diketopiperazine in a crystal phase (P21/c), modeled by a 13-molecule cluster surrounded by point charges, was completely optimized using standard gradient procedures. The (ab initio) MIA approach was used to perform the SCF step, which using a 4-21G basis set, involves calculations using 1092 basis functions. Results are in very good agreement with experimental (X-ray) data, in contrast to a previous study in which a model was used consisting of only point charges. © 1993 John Wiley & Sons, Inc.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560460107