Several assemblies of guanine molecules are investigated by means of first-principles calculations. Such structures include stacked and hydrogen-bonded dimers, as well as vertical columns and planar ribbons, respectively, obtained by periodically replicating the dimers. Our results are in good agreement with experimental data for isolated molecules, isolated dimers, and periodic ribbons. For stacked dimers and columns, the stability is affected by the relative charge distribution of the pi orbitals in adjacent guanine molecules. pi-pi coupling in some stacked columns induces dispersive energy bands, while no dispersion is identified in the planar ribbons along the connections of hydrogen bonds. The implications for different materials comprised of guanine aggregates are discussed. The band structure of dispersive configurations may justify a contribution of band transport (Bloch type) in the conduction mechanism of deoxyguanosine fibres, while in DNA-like configurations band transport should be negligible.

Ab-Initio Study of Model Guanosine Assemblies: the Role of pi-pi Coupling and Band Transport / DI FELICE, Rosa; Calzolari, Arrigo; Molinari, Elisa; A., Garbesi. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 65:(2001), pp. 045104-045104.

Ab-Initio Study of Model Guanosine Assemblies: the Role of pi-pi Coupling and Band Transport

DI FELICE, ROSA;CALZOLARI, ARRIGO;MOLINARI, Elisa;
2001

Abstract

Several assemblies of guanine molecules are investigated by means of first-principles calculations. Such structures include stacked and hydrogen-bonded dimers, as well as vertical columns and planar ribbons, respectively, obtained by periodically replicating the dimers. Our results are in good agreement with experimental data for isolated molecules, isolated dimers, and periodic ribbons. For stacked dimers and columns, the stability is affected by the relative charge distribution of the pi orbitals in adjacent guanine molecules. pi-pi coupling in some stacked columns induces dispersive energy bands, while no dispersion is identified in the planar ribbons along the connections of hydrogen bonds. The implications for different materials comprised of guanine aggregates are discussed. The band structure of dispersive configurations may justify a contribution of band transport (Bloch type) in the conduction mechanism of deoxyguanosine fibres, while in DNA-like configurations band transport should be negligible.
65
045104
045104
Ab-Initio Study of Model Guanosine Assemblies: the Role of pi-pi Coupling and Band Transport / DI FELICE, Rosa; Calzolari, Arrigo; Molinari, Elisa; A., Garbesi. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 65:(2001), pp. 045104-045104.
DI FELICE, Rosa; Calzolari, Arrigo; Molinari, Elisa; A., Garbesi
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/455009
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