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Correlated Ab Initio Quantum Chemical Study of the Interaction of the Na+, Mg2+, Ca2+, and Zn2+ Ions with the Tautomers of Cytosine

Date

Authors

Kobayashi, Rika

Publisher

American Chemical Society

Abstract

The interaction of the metal ions Na+, Mg2+, Ca2+, and Zn2+ with cytosine have been reinvestigated at the density functional, Møller-Plesset, and coupled cluster levels of theory, including hitherto unstudied tautomeric forms. It has been found that the

Keywords

Keywords: Ab initio; Coupled clusters; Density functionals; Quantum chemical studies; Tautomeric forms; Metal ions; Quantum chemistry; Zinc; calcium; cytosine; ion; magnesium; sodium; zinc; article; chemistry; quantum theory; Calcium; Cytosine; Ions; Magnesium; Qua

URI

http://hdl.handle.net/1885/72320

Collections

ANU Research Publications

Source

Journal of Physical Chemistry A

Type

Journal article

DOI

10.1021/jp302695r

Restricted until

2037-12-31

Downloads

File

Description

01_Kobayashi_Correlated_Ab_Initio_Quantum_2012.pdf (4.99 MB)