0181281 - UFCH-W 20010202 RIV US eng J - Článek v odborném periodiku
Šponer, Judit E. - Glahé, F. - Leszczynski, J. - Lippert, B. - Šponer, Jiří
How Nucleobases Rotate When Bonded to a Metal Ion: Detailed View from an ab initio Quantum Chemical Study of a Cytosine Complex of trans-a₂PT^II.
Journal of Physical Chemistry. B. Roč. 105, č. 48 (2001), s. 12171-12179. ISSN 1089-5647
Grant CEP: GA MŠMT LN00A032
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: ab initio * metaleted base pairs * metal cations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.379, rok: 2001

A systematic quantum-chemical characterization of intrinsic structural and energetical properties of the model nucleobase complex. Special attention has been paid to relative stabilities of the species with head-tail and head-head orientations of the bases and to the interconversion path between them. Present study demostrates that contemporary quantum-chemical calculations capturing the intrinsic gas-phase properties of studied species provide a very useful complement to condensed phase and x-ray studies.
Trvalý link: http://hdl.handle.net/11104/0077863