TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C<inf>60</inf> Complexes

Tawfik, SA; Cui, XY; Ringer, SP; Stampfl, C

TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C<inf>60</inf> Complexes

Tawfik, SA

Cui, XY Ringer, SP Stampfl, C

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Publication Type:: Journal Article
Citation:: Journal of Physical Chemistry A, 2017, 121 (47), pp. 9058 - 9063
Issue Date:: 2017-11-30

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Field	Value	Language
dc.contributor.author	Tawfik, SA https://orcid.org/0000-0003-3592-1419	en_US
dc.contributor.author	Cui, XY	en_US
dc.contributor.author	Ringer, SP	en_US
dc.contributor.author	Stampfl, C	en_US
dc.date.issued	2017-11-30	en_US
dc.identifier.citation	Journal of Physical Chemistry A, 2017, 121 (47), pp. 9058 - 9063	en_US
dc.identifier.issn	1089-5639	en_US
dc.identifier.uri	http://hdl.handle.net/10453/125267
dc.description.abstract	© 2017 American Chemical Society. The potential of C60 as a nucleic acid base (NAB) optical sensor is theoretically explored. We investigate the adsorption of four NABs, namely, adenine, cytosine, guanine, and thymine, on C60 in the gas phase. For the optimal NAB@C60 adsorption configurations, obtained using a dispersion-corrected density functional, we calculate the vis-near-ultraviolet optical response using time-dependent density functional theory. While the isolated C60 and NAB molecules do not exhibit visible optical excitation, we find that C60/NAB conjugation gives rise to distinct spectral features in the visible range. These results suggest that C60 conjugation can be applied for photodetection of individual NABs.	en_US
dc.relation.ispartof	Journal of Physical Chemistry A	en_US
dc.relation.isbasedon	10.1021/acs.jpca.7b07442	en_US
dc.title	TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C<inf>60</inf> Complexes	en_US
dc.type	Journal Article
utslib.citation.volume	47	en_US
utslib.citation.volume	121	en_US
utslib.for	0307 Theoretical and Computational Chemistry	en_US
utslib.for	0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	closed_access
pubs.issue	47	en_US
pubs.publication-status	Published	en_US
pubs.volume	121	en_US

Abstract:

© 2017 American Chemical Society. The potential of C60 as a nucleic acid base (NAB) optical sensor is theoretically explored. We investigate the adsorption of four NABs, namely, adenine, cytosine, guanine, and thymine, on C60 in the gas phase. For the optimal NAB@C60 adsorption configurations, obtained using a dispersion-corrected density functional, we calculate the vis-near-ultraviolet optical response using time-dependent density functional theory. While the isolated C60 and NAB molecules do not exhibit visible optical excitation, we find that C60/NAB conjugation gives rise to distinct spectral features in the visible range. These results suggest that C60 conjugation can be applied for photodetection of individual NABs.

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