共 59 条
Modulating the Photochemistry of Bipyridylic Compounds by Symmetric Substitutions
被引:4
作者:
Ortiz-Sanchez, Juan M.
[1
]
Gelabert, Ricard
[1
]
Moreno, Miquel
[1
]
Lluch, Jose M.
[1
]
机构:
[1] Univ Autonoma Barcelona, Dept Quim, E-08193 Barcelona, Cerdanyola Vall, Spain
关键词:
conical intersections;
substituent effects;
excited states;
photochemistry;
proton transfer;
INTRAMOLECULAR-PROTON-TRANSFER;
DENSITY-FUNCTIONAL THEORY;
TRANSFER EXCITED-STATES;
CHARGE-TRANSFER;
AB-INITIO;
TRANSIENT ABSORPTION;
ELECTRONIC-STRUCTURE;
DYNAMICS;
STABILIZATION;
SPECTROSCOPY;
D O I:
10.1002/cphc.201000596
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
A quantum electronic study of the effect of substituents on (2,2'-bipyridyl)-3,3'-diol and (2,2'-bipyridyl)-3,3'-diamine is presented. A large difference in the photochemical behavior between the original and the substituted selected systems is expected. For the sake of simplicity, the study is restricted to the symmetrically bi-substituted compounds: fluorine, the more electronegative atom and thus a strong sigma-acceptor but also a weak pi-donor group, and NO2, a strong pi-acceptor substituent. Among the large set of compounds studied, two receive special attention: 5,5'-dinitro-(2,2'-bipyridyl)-3,3'-diamine and 6,6'-difluoro-(2,2'-bipyridyl)-3,3'-diol. While in the former case the nitro substitution transforms (2,2'-bipyridyl)-3,3'-diamine, previously suggested to behave as a photomemory material, into a simple fluorescent species, the latter substitution turns (2,2'-bipyridyl)-3,3'-diol into a fresh new candidate for a photomemory device.
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页码:3696 / 3703
页数:8
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