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A Theoretical Study of Electronic Absorption Spectrum of Photochomic Materials

Author: XiePeng
Tutor: WanJian
School: Central China Normal University
Course: Physical and chemical
Keywords: Bisthien alkenyl macrocyclic molecules Electronic absorption spectra AM1 ZINDO DFT TDDFT
CLC: O641.1
Type: Master's thesis
Year: 2007
Downloads: 117
Quote: 0
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Abstract


Bisthien alkenyl macrocyclic molecules having the capacity of the optical switch received widespread attention, the reason why such molecules having a capacity of an optical switch, because the optical isomers of such molecules having a switch ring structure. The optical isomers of the related ring structure having a thermodynamic instability, under the irradiation of visible light will be restored to the initial open-loop structure. In this way, we can change the shape of the molecule through light control, to achieve the purpose of some kind of the compound molecular recognition with the release, this will have a profound impact on the field of supramolecular. The development of modern computational chemistry combination of experimental science and theoretical studies more closely. On the one hand, by the comparison of theoretical calculations and experimental testing the reliability and accuracy of the electronic structure theory, performance theory experimental dependence; On the other hand, the development of electronic structure theory, give strong support to the existing experimental results and necessary complement to the theoretical prediction, the experiment is not synthetic or synthetic complexes, the performance of a theoretical study of the forward-looking and independence. In this paper, we double thiophene thiophene alkenyl macrocyclic molecules and their optical isomers of the ground state structure and electronic absorption spectra of the theoretical study of the system, the main results are as follows: In this paper, the use of Gaussian03 quantum chemistry package semi-empirical molecular orbital theoretical AM1 method the geometry of the ground state of bis thiophene thiophene alkenyl macrocyclic molecules 3O their optical isomers (the OFF a ring the molecular 1C 2O, off the molecules of the two ring 2C 1O off 3 rings molecules 3C) optimized based on the optimization of the molecular structure on the basis of 3O 2O 1C 1O 2C 3C molecules using ZINDO / S method, the theory of electron absorption spectra and its attribution. The results show that: the dichloromethane solution, 30 molecules under the continuous irradiation of ultraviolet light, the occurrence of the ring-closing reaction, generating 2O 1C 1O molecule. 2C, but the generated 3C molecules unlikely. Meanwhile, we apply the the ADF2005 package density functional theory 3O 2O 1C 1O 2C, 3C molecular ground state geometry optimization and AM1 method were compared on the basis of the 3O, 1C 2O 2C 1O 3C molecules using time-dependent density functional theory method theoretical electronic spectra calculation and vesting them. The results show that: the density functional theory method for the optimization of the molecular configuration of the ground state than the semi-empirical molecular orbital theory method AM1 more accurate; TDDFT method and ZINDO / S method to get a better fit.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Structural Chemistry > Chemical bond theory
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