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:
A MINDO/2 SCF MO geometry optimization of cytosine (C), thymine (T), uracil (U), the imino tautomer of cytosine (C*), the enol tautomer of thymine (T*), and the enol tautomer of uracil (U*)was made. The optimized geometries for cytosine, thymine, and uracil agree well with crystallographic data. The optimized geometries for the tautomers show the correct trends in bond lengthening and bond angle except for the C4 - O4 length and C4 - O4 - H angle of T* and U*. The energies of tautomerization were found to be 10.3, -9.0, and -14.2 kcal/mol for C⇌C*, T⇌T*, and U⇌U*, respectively, when optimized geometries are used. The overestimation of the C4 - O4 - H angle is speculated to arise because of an inadequacy in the parametrization of the one-center integrals in MINDO/2.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560140615
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