The absorption spectra of three representative uracil derivatives (uracil, thymine, and 5-fluorouracil) in aqueous solution are investigated by the QM/MM approach, where the CASPT2 method is employed to evaluate the excitation energies. The computed absorption spectra are in good agreement with the experimental results, and in particular, the relative values of the absorption maximum between these derivatives are well reproduced in the simulations.

1.
C. E.
Crespo-Hernández
,
B.
Cohen
,
P. M.
Hare
and
B.
Kohler
,
Chem. Rev.
104
,
1977
2020
(
2004
).
2.
R.
Improta
,
F.
Santoro
and
L.
Blancafort
,
Chem. Rev.
116
,
3540
3593
(
2016
).
3.
B. O.
Roos
and
K.
Andersson
,
Chem. Phys. Lett.
245
,
215
223
(
1995
).
4.
MOLPRO, version 2010.1, a package of ab initio programs
,
H.-J.
Werner
,
P. J.
Knowles
,
G.
Knizia
,
F. R.
Manby
,
M.
Schütz
and others.
5.
A.
Nakayama
,
G.
Arai
,
S.
Yamazaki
and
T.
Taketsugu
,
J. Chem. Phys.
139
,
214304
214311
(
2013
).
6.
F.
Buchner
,
A.
Nakayama
,
S.
Yamazaki
,
H.-H.
Ritze
and
A.
Lübcke
,
J. Am. Chem. Soc.
137
,
2931
2938
(
2015
).
7.
Y.
Wu
,
H. L.
Tepper
and
G. A.
Voth
,
J. Chem. Phys.
124
,
024503
(
2006
).
8.
L. B.
Clark
,
G. G.
Peschel
and
I.
Tinoco
,
J. Phys. Chem.
69
,
3615
3618
(
1965
).
9.
R.
Abouaf
,
J.
Pommier
and
H.
Dunet
,
Chem. Phys. Lett.
381
,
486
494
(
2003
).
10.
P. G.
Szalay
,
T.
Watson
,
A.
Perera
,
V. F.
Lotrich
and
R. J.
Bartlett
,
J. Phys. Chem. A
116
,
6702
6710
(
2012
).
11.
T.
Gustavsson
,
N.
Sarkar
,
Á.
Bányász
,
D.
Markovitsi
and
R.
Improta
,
Photochem. Photobiol.
83
,
595
599
(
2007
).
12.
B. E.
Billinghurst
,
R.
Yeung
and
G. R.
Loppnow
,
J. Phys. Chem. A
110
,
6185
6191
(
2006
).
13.
R.
Improta
and
V.
Barone
, in
Top. Curr. Chem.
(
Springer Berlin Heidelberg
,
2014
), pp.
1
29
.
This content is only available via PDF.
You do not currently have access to this content.