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

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Journal Article
Journal of Physical Chemistry A, 2017, 121 (47), pp. 9058 - 9063
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© 2017 American Chemical Society. The potential of C 60 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 C 60 in the gas phase. For the optimal NAB@C 60 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 C 60 and NAB molecules do not exhibit visible optical excitation, we find that C 60 /NAB conjugation gives rise to distinct spectral features in the visible range. These results suggest that C 60 conjugation can be applied for photodetection of individual NABs.
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