1，3-二硫杂环戊烯-2-硫酮及其衍生物的光诱导反应动力学研究
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摘要
近二十多年来,有机富硫分子如二硫纶(dithiolene)化合物dmit和四硫富瓦烯(TTF)衍生物作为有机光电磁的功能化合物,一直引起人们很大的兴趣。在二十多年时间里,TTF的化学研究主要围绕如何提高基于TTF衍生物电荷转移复合物的导电性能展开。随着超分子化学、分子电子学研究的发展和深入,TTF单元由于其特殊的电化学行为、组装特性、易衍生性等特殊物理化学性质,日益成为上述研究领域中重要的功能性结构单元。因此,1,3-二硫杂环类化合物作为合成四硫富瓦烯(TTF)衍生物的重要的前驱体,对其进行短时动力学研究具有很重要的意义。
本文采用共振拉曼光谱技术研究了三硫代碳酸乙烯酯,1,3-二硫杂环戊烯-2-硫酮,2-硫代- 1 ,3 -二硫- 4 ,5 -二甲酸二甲酯和4 ,5-二亚乙基-2-硫代-1,3-二硫醇-2-硫酮化合物在适合溶剂中的光诱导反应在Franck-Condon区域的短时动力学特征,在以下几个方面做出了贡献。
(1)测得三硫代碳酸乙烯酯在环己烷中的282.4nm、299.1nm、309.1nm和319.9nm激发光的共振拉曼光谱,研究结果揭示了三硫代碳酸乙烯酯的A与B两个吸收带的激发态动力学结构的差异。首先,三硫代碳酸乙烯酯A带的电子跃迁可归属为π(C=S)→π*(C=S)的跃迁,C=S伸缩振动ν_(11)为主要的振动模,而其泛频和组合频占据了共振拉曼光谱强度的主要部分,表明其在A带的光诱导短时动力学主要沿着这一个活性模展开。而S-C-S对称伸缩振动ν_(18), H-C-C剪切振动及C-C伸缩振动ν_9,S-C-S剪切振动+C-S-C的面内弯曲振动ν_(21),S=CS_2面外变形振动2ν_(19)四个活性模的同时存在也表明其在Franck-Condon区域的短时动力学具有多维性。B带的电子跃迁不同与A带,它的B吸收带可归属为n(C=S)→σ*(S-C-S),其表明三硫代碳酸乙烯酯B带的光诱导短时动力学主要沿着C=S伸缩振动ν11,S-C-S对称伸缩振动ν_(18), S-C-S反对称伸缩及H-C-H摇摆振动ν_(14),S-C-S剪切振动+C-S-C面内弯曲振动ν_(21),H-C-H摇摆振动ν_8,在S-C-C-S的C-S反对称伸缩振动ν_(16),C=S面内摇摆振动ν_(22)、S–C–S反对称伸缩振动ν_(15)这八个活性模展开。而8个活性模的同时存在也表明其在Franck-Condon区域的短时动力学具有多维性。此外,就S=CS_2基团的局部对称性而言,A带和B带的共振拉曼光谱出现了不同的反对称振动模。B带(282.4nm)的共振拉曼光谱出现了S-C-S反对称伸缩及H-C-H摇摆振动ν_(14)与在S-C-C-S的C-S反对称伸缩振动ν_(16),而A带(309.1和319.9nm)的共振拉曼光谱出现了S=CS_2面外变形振动的偶数倍频2ν_(19)、4ν_(19),这说明分子在S_3态发生了官能团S=CS_2的碳原子的锥形化,而且B带的S-C-S反对称伸缩及H-C-H摇摆振动ν_(14)与在S-C-C-S的C-S反对称伸缩振动ν_(16)的出现也表明两个C-S键经历了不同的键长变化。
(2)测得1,3-二硫杂环戊烯-2-硫酮在环己烷中的341.5nm、354.7nm和368.9nm激发光的共振拉曼光谱,研究结果表明1,3-二硫杂环戊烯-2-硫酮的共振拉曼光谱指认为7个Franck-Condon区域活性振动模:C=S伸缩振动+H-C=C-H剪切振动ν_4,H-C=C-H剪切振动ν_3,S-C(=S)-S对称伸缩振动ν_6,C=C伸缩振动ν_2,在S-CH=CH-S中C-S伸缩振动+ S–C–S剪切振动ν_5,S–C–S剪切振动ν_7属于A_1不可约表示,非完全对称性S=CS_2面外变形振动2ν_(11)的ν_(11)属于B_1不可约表示,这表明虽然大多数激发态结构动力学是沿着全对称性振动反应坐标进行,但它也可以沿着非完全对称性S=CS_2面外变形反应坐标展开,从而进一步说明A_1和B_1两态在Franck-Condon区域存在振动耦合。S=CS_2面外变形振动的2ν_(11)和4ν_(11)出现表明该分子在S_2激发态产生了几何结构变形与对称性打破,这与三硫代碳酸乙烯酯的S_3态与甲原磺酸根离子的S_3激发态类似。
(3) 2-硫代- 1,3 -二硫- 4,5 -二甲酸二甲酯在环己烷溶液中的紫外最大吸收在355nm左右,采用341.5nm、354.7nm和368.9nm的激发光获得了其共振拉曼光谱,并进行强度分析。研究结果表明,2-硫代- 1,3 -二硫- 4,5 -二甲酸二甲酯在环己烷溶液中Franck-Condon区域短时动力学具有多维性,激发态初始反应坐标主要是沿着:C=S伸缩振动(ν_(12),|△| =1.05)和在S-C-S中C-S对称伸缩振动(ν_(18),|△|=0.93)展开,伴随着C=C伸缩振动(ν_2,|△|=0.23),C=S伸缩振动+ C-C=C-C对称性收缩振动+ O-CH_3伸缩振动(ν_(13),|△|=0.53)等振动模,它们共同对激发态分子几何结构重组作出贡献。总振动重组能为1081 cm-1,其中C=S伸缩振动ν_(12)(λ=597 cm-1)和在S-C-S中C-S对称伸缩振动ν_(18)(λ=212 cm-1)之和在总振动重组能中所占比例达到75%。
(4) 4,5-二亚乙基-2-硫代-1,3-二硫醇-2-硫酮在氯仿溶液中的紫外最大吸收在400nm左右,采用397.9nm和416nm的激发光获得了其共振拉曼光谱,并进行分析。研究结果表明,4,5-二亚乙基-2-硫代-1,3-二硫醇-2-硫酮激发态初始反应坐标主要是沿着:C=C伸缩振动ν_3,C=C面外扭转振动ν_(12)展开,伴随着C=S伸缩振动ν_(13),C7-C8伸缩振动ν_8,S-C-S反对称伸缩振动+环变形振动+ H-C-H摆动振动ν_(25),H-C-H扭转振动ν_(23)等振动模,它们共同对激发态分子几何结构重组作出贡献,说明其短时动力学有多维性,沿着多重反应坐标展开。
Over 20 years time, the organic sulfur-rich molecules such as dithiolene -Dmit and tetrathiafulvalenes derivatives are among the widely interesting developments, because they show a variety of properties in the preparation of organic optical and electrical materials. During this period , people have paid attention to tetrathiafulvalenes derivatives' study on how to improve the conductive properties of the charge-transfer complexes based on tetrathiafulvalene .With the in-depth developments of the supramolecular chemistry and molecular electronics, the molecules will increasingly play an important role in the study on functional structural units because of their special physical and chemical properties of electrochemical behavior, assembly features, easy to derivatives and so on. Therefore we feel very interested in the study on the 1, 3-dithioles which are important precursors in the synthesis of a number of tetrathiafulvalenes derivatives .
In this paper, the short-time photo-induced dynamics of the tetrathiafulvalenes derivatives' precursors-ethylene trithiocarbonate, 1,3-dithiole-2-thione、dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate and 4,5-Ethylenedithio-1,3-dithiole-2-thione in the appropriate solvent have been investigated by the Resonance Raman spectra in combination with DFT calculation. Main contributions of the present work are summarized as follows:
(1) Resonance Raman spectra of ethylene trithiocarbonate were obtained with 282.4, 299.1, 309.1 and 319.9 nm excitation wavelengths that probe respectively the (n,σ*) and the 1(π,π*) potential energy surfaces. The results indicate that clearly the spectra obtained at different excitation wavelengths exhibit large variations in relative band intensity that reflects significant differences in the excited state structural dynamics. At first, we thus assign the A-band absoption of ethylene trithiocarbonate to theπ(C=S)→π* (C=S)electronic transition,and the resonance Raman spectra indicate that the short-time photo-induced dynamics in the Franck-Condon region occurs along the nominal C=S stretchυ_(11) forms the largest overtone progressions and combination bands with the other four Franck–Condon active modes the nominal S–C–S symmetric stretchυ_(18) , the nominal H-C-C scissor + C-C stretchυ_9, the nominal S-C-S scissor+ C-S-C in plane bendυ_(21) , the overtone 2υ_(19) of the nominal S=CS_2 out of plane deformation, the nominal H-C-C scissor + C-C stretchυ_9 . The B-band is different from the A-band, which is assigned to the n (C=S)→σ* (S-C-S) electronic transition. It appears that photoexcitation of ethylene trithiocarbonate in the B-band absorption causes larger motions among the C=S stretchυ_(11), S-C-S symmetric stretchυ_(18), the S-C-S asymmetric stretch + H-C-H rockυ_(14), S-C-S scissor+C-S-C in plane bendυ_(21), H-C-H wagυ_(14), S=CS_2 out of plane deformationυ_(19), C-S anti-symmetric stretch in S-C-C-Sυ_(16),C=S in plane wagυ_(22) and S–C–S symmetric stretchν_(15)、; Secondly the A- and B-band resonance Raman spectra also display very different kinds of anti-symmetry vibrational modes in terms of local symmetry of S=CS_2 functional group. The B-band resonance Raman spectrum (282.4 nm) shows the antisymmetric mode that are the nominal S–C–S asymmetric stretch + H-C-H rockυ_(14) and the nominal C-S anti-symmetric stretch in S-C-C-Sυ_(16), while the A-band resonance Raman spectrum (309.1 and 319.9 nm) shows even overtones 2υ_(19) and 4υ_(19) of a antisymmetric modes that is the nominal out of plane S=CS_2 deformationυ_(19) . The appearance of the even overtones 2υ_(19) and 4υ_(19) in A-band resonance Raman spectra indicates that the molecule upon A-band absorption or in S_3 excited state undergoes pyramidalization of carbon atom in S=CS_2 group, while the presence of the antisymmetric modes of the nominal S–C–S asymmetric stretch + H-C-H rockυ_(14) and the nominal C-S symmetric stretch in S-C-C-Sυ_(16) indicates that the two C-S bonds undergo different bond length changes.
(2) Resonance Raman spectra were acquired for 1,3-Dithiole-2-thione in cyclohexane solvent with 341.5, 354.7 and 368.9 nm excitation wavelengths. The resonance Raman spectra of these spectra indicate that most of the short-time photo-induced dynamics in the Franck-Condon region occurs mostly along the C=S stretch+ H-C=C-H scissorυ_4 , accompanied by the nominal H-C=C-H scissorυ_3 , the nominal S-C-S symmetric stretchυ_6 , the nominal C=C stretchυ_2 in A_1 irreducible representative, and one non-total symmetry S=C-SS out of plane deformation vibrational modeυ_(11) in B_1 irreducible representative. This indicates that while most of the excited state structural dynamics are along the total symmetry vibrational reaction coordinates, it also moves along the non-total symmetry S=C-SS out of plane deformation reaction coordinate significantly, indicating the existence of the Franck-Condon region vibronic coupling between the A_1 and B_1 states. The appearance of the even overtones 2υ_(11) and 4υ_(11) of the nominal out of plane S=CS_2 deformationυ_(11) suggests that geometry deformation or symmetry breaking occurs in the initial S2 excited state. This is very similar to the S3 state of ethylene or the S3 state of methyl xanthate anion.
(3) We obtained the intensity absorption spectrum of dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate in cyclohexane solvent which has a charge-transfer band near 355 nm. Resonance Raman spectra were acquired for dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate in cyclohexane solvent with 341.5, 354.7 and 368.9 nm excitation wavelengths. The results indicate that the Franck-Condon region structural dynamics of dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate have multidimensional character with motion predominantly in the C=S stretch (ν_(12),|△| =1.05)and the C-S symmetric stretch modes in the S-C-S (ν_(18),|△| =0.93), accompanied by moderate contributions from the C=C stretch(ν_2,|△| =0.23),the C=S stretch+ S-C symmetric stretch in C-C=C-C + O-CH_3 stretch(ν_(13),|△| =0.53)and so on. The 75% total vibrational organizational enery (1081cm-1) of dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate -dicarboxylate which is distributed on the modes about C=S stretch (ν_(12),λ=597 cm-1)and the C-S symmetric stretch modes in the S-C-S (ν_(18),λ=212 cm-1).
(4) We obtained the intensity absorption spectrum of 4,5-Ethylenedithio-1,3-dithiole -2-thione in chloroform solvent which has a charge-transfer band near 400 nm. Resonance Raman spectra were acquired for 4,5-Ethylenedithio-1,3-dithiole-2-thione in chloroform solvent with 397.5 and 416nm excitation wavelengths. The results indicate that the Franck-Condon region structural dynamics of 4,5-Ethylenedithio-1,3-dithiole-2-thione have multidimensional character with motion predominantly in the C=C stretchν_3 and the C=C twist out of planeν_(12), accompanied by moderate contributions from the C=S stretchν_(13), C7-C 8stretchν_8,S-C-S anti-symmetric stretch +Ring deformation +H-C-H rockν_(25), H-C-H twistν_(23).
本文采用共振拉曼光谱技术研究了三硫代碳酸乙烯酯,1,3-二硫杂环戊烯-2-硫酮,2-硫代- 1 ,3 -二硫- 4 ,5 -二甲酸二甲酯和4 ,5-二亚乙基-2-硫代-1,3-二硫醇-2-硫酮化合物在适合溶剂中的光诱导反应在Franck-Condon区域的短时动力学特征,在以下几个方面做出了贡献。
(1)测得三硫代碳酸乙烯酯在环己烷中的282.4nm、299.1nm、309.1nm和319.9nm激发光的共振拉曼光谱,研究结果揭示了三硫代碳酸乙烯酯的A与B两个吸收带的激发态动力学结构的差异。首先,三硫代碳酸乙烯酯A带的电子跃迁可归属为π(C=S)→π*(C=S)的跃迁,C=S伸缩振动ν_(11)为主要的振动模,而其泛频和组合频占据了共振拉曼光谱强度的主要部分,表明其在A带的光诱导短时动力学主要沿着这一个活性模展开。而S-C-S对称伸缩振动ν_(18), H-C-C剪切振动及C-C伸缩振动ν_9,S-C-S剪切振动+C-S-C的面内弯曲振动ν_(21),S=CS_2面外变形振动2ν_(19)四个活性模的同时存在也表明其在Franck-Condon区域的短时动力学具有多维性。B带的电子跃迁不同与A带,它的B吸收带可归属为n(C=S)→σ*(S-C-S),其表明三硫代碳酸乙烯酯B带的光诱导短时动力学主要沿着C=S伸缩振动ν11,S-C-S对称伸缩振动ν_(18), S-C-S反对称伸缩及H-C-H摇摆振动ν_(14),S-C-S剪切振动+C-S-C面内弯曲振动ν_(21),H-C-H摇摆振动ν_8,在S-C-C-S的C-S反对称伸缩振动ν_(16),C=S面内摇摆振动ν_(22)、S–C–S反对称伸缩振动ν_(15)这八个活性模展开。而8个活性模的同时存在也表明其在Franck-Condon区域的短时动力学具有多维性。此外,就S=CS_2基团的局部对称性而言,A带和B带的共振拉曼光谱出现了不同的反对称振动模。B带(282.4nm)的共振拉曼光谱出现了S-C-S反对称伸缩及H-C-H摇摆振动ν_(14)与在S-C-C-S的C-S反对称伸缩振动ν_(16),而A带(309.1和319.9nm)的共振拉曼光谱出现了S=CS_2面外变形振动的偶数倍频2ν_(19)、4ν_(19),这说明分子在S_3态发生了官能团S=CS_2的碳原子的锥形化,而且B带的S-C-S反对称伸缩及H-C-H摇摆振动ν_(14)与在S-C-C-S的C-S反对称伸缩振动ν_(16)的出现也表明两个C-S键经历了不同的键长变化。
(2)测得1,3-二硫杂环戊烯-2-硫酮在环己烷中的341.5nm、354.7nm和368.9nm激发光的共振拉曼光谱,研究结果表明1,3-二硫杂环戊烯-2-硫酮的共振拉曼光谱指认为7个Franck-Condon区域活性振动模:C=S伸缩振动+H-C=C-H剪切振动ν_4,H-C=C-H剪切振动ν_3,S-C(=S)-S对称伸缩振动ν_6,C=C伸缩振动ν_2,在S-CH=CH-S中C-S伸缩振动+ S–C–S剪切振动ν_5,S–C–S剪切振动ν_7属于A_1不可约表示,非完全对称性S=CS_2面外变形振动2ν_(11)的ν_(11)属于B_1不可约表示,这表明虽然大多数激发态结构动力学是沿着全对称性振动反应坐标进行,但它也可以沿着非完全对称性S=CS_2面外变形反应坐标展开,从而进一步说明A_1和B_1两态在Franck-Condon区域存在振动耦合。S=CS_2面外变形振动的2ν_(11)和4ν_(11)出现表明该分子在S_2激发态产生了几何结构变形与对称性打破,这与三硫代碳酸乙烯酯的S_3态与甲原磺酸根离子的S_3激发态类似。
(3) 2-硫代- 1,3 -二硫- 4,5 -二甲酸二甲酯在环己烷溶液中的紫外最大吸收在355nm左右,采用341.5nm、354.7nm和368.9nm的激发光获得了其共振拉曼光谱,并进行强度分析。研究结果表明,2-硫代- 1,3 -二硫- 4,5 -二甲酸二甲酯在环己烷溶液中Franck-Condon区域短时动力学具有多维性,激发态初始反应坐标主要是沿着:C=S伸缩振动(ν_(12),|△| =1.05)和在S-C-S中C-S对称伸缩振动(ν_(18),|△|=0.93)展开,伴随着C=C伸缩振动(ν_2,|△|=0.23),C=S伸缩振动+ C-C=C-C对称性收缩振动+ O-CH_3伸缩振动(ν_(13),|△|=0.53)等振动模,它们共同对激发态分子几何结构重组作出贡献。总振动重组能为1081 cm-1,其中C=S伸缩振动ν_(12)(λ=597 cm-1)和在S-C-S中C-S对称伸缩振动ν_(18)(λ=212 cm-1)之和在总振动重组能中所占比例达到75%。
(4) 4,5-二亚乙基-2-硫代-1,3-二硫醇-2-硫酮在氯仿溶液中的紫外最大吸收在400nm左右,采用397.9nm和416nm的激发光获得了其共振拉曼光谱,并进行分析。研究结果表明,4,5-二亚乙基-2-硫代-1,3-二硫醇-2-硫酮激发态初始反应坐标主要是沿着:C=C伸缩振动ν_3,C=C面外扭转振动ν_(12)展开,伴随着C=S伸缩振动ν_(13),C7-C8伸缩振动ν_8,S-C-S反对称伸缩振动+环变形振动+ H-C-H摆动振动ν_(25),H-C-H扭转振动ν_(23)等振动模,它们共同对激发态分子几何结构重组作出贡献,说明其短时动力学有多维性,沿着多重反应坐标展开。
Over 20 years time, the organic sulfur-rich molecules such as dithiolene -Dmit and tetrathiafulvalenes derivatives are among the widely interesting developments, because they show a variety of properties in the preparation of organic optical and electrical materials. During this period , people have paid attention to tetrathiafulvalenes derivatives' study on how to improve the conductive properties of the charge-transfer complexes based on tetrathiafulvalene .With the in-depth developments of the supramolecular chemistry and molecular electronics, the molecules will increasingly play an important role in the study on functional structural units because of their special physical and chemical properties of electrochemical behavior, assembly features, easy to derivatives and so on. Therefore we feel very interested in the study on the 1, 3-dithioles which are important precursors in the synthesis of a number of tetrathiafulvalenes derivatives .
In this paper, the short-time photo-induced dynamics of the tetrathiafulvalenes derivatives' precursors-ethylene trithiocarbonate, 1,3-dithiole-2-thione、dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate and 4,5-Ethylenedithio-1,3-dithiole-2-thione in the appropriate solvent have been investigated by the Resonance Raman spectra in combination with DFT calculation. Main contributions of the present work are summarized as follows:
(1) Resonance Raman spectra of ethylene trithiocarbonate were obtained with 282.4, 299.1, 309.1 and 319.9 nm excitation wavelengths that probe respectively the (n,σ*) and the 1(π,π*) potential energy surfaces. The results indicate that clearly the spectra obtained at different excitation wavelengths exhibit large variations in relative band intensity that reflects significant differences in the excited state structural dynamics. At first, we thus assign the A-band absoption of ethylene trithiocarbonate to theπ(C=S)→π* (C=S)electronic transition,and the resonance Raman spectra indicate that the short-time photo-induced dynamics in the Franck-Condon region occurs along the nominal C=S stretchυ_(11) forms the largest overtone progressions and combination bands with the other four Franck–Condon active modes the nominal S–C–S symmetric stretchυ_(18) , the nominal H-C-C scissor + C-C stretchυ_9, the nominal S-C-S scissor+ C-S-C in plane bendυ_(21) , the overtone 2υ_(19) of the nominal S=CS_2 out of plane deformation, the nominal H-C-C scissor + C-C stretchυ_9 . The B-band is different from the A-band, which is assigned to the n (C=S)→σ* (S-C-S) electronic transition. It appears that photoexcitation of ethylene trithiocarbonate in the B-band absorption causes larger motions among the C=S stretchυ_(11), S-C-S symmetric stretchυ_(18), the S-C-S asymmetric stretch + H-C-H rockυ_(14), S-C-S scissor+C-S-C in plane bendυ_(21), H-C-H wagυ_(14), S=CS_2 out of plane deformationυ_(19), C-S anti-symmetric stretch in S-C-C-Sυ_(16),C=S in plane wagυ_(22) and S–C–S symmetric stretchν_(15)、; Secondly the A- and B-band resonance Raman spectra also display very different kinds of anti-symmetry vibrational modes in terms of local symmetry of S=CS_2 functional group. The B-band resonance Raman spectrum (282.4 nm) shows the antisymmetric mode that are the nominal S–C–S asymmetric stretch + H-C-H rockυ_(14) and the nominal C-S anti-symmetric stretch in S-C-C-Sυ_(16), while the A-band resonance Raman spectrum (309.1 and 319.9 nm) shows even overtones 2υ_(19) and 4υ_(19) of a antisymmetric modes that is the nominal out of plane S=CS_2 deformationυ_(19) . The appearance of the even overtones 2υ_(19) and 4υ_(19) in A-band resonance Raman spectra indicates that the molecule upon A-band absorption or in S_3 excited state undergoes pyramidalization of carbon atom in S=CS_2 group, while the presence of the antisymmetric modes of the nominal S–C–S asymmetric stretch + H-C-H rockυ_(14) and the nominal C-S symmetric stretch in S-C-C-Sυ_(16) indicates that the two C-S bonds undergo different bond length changes.
(2) Resonance Raman spectra were acquired for 1,3-Dithiole-2-thione in cyclohexane solvent with 341.5, 354.7 and 368.9 nm excitation wavelengths. The resonance Raman spectra of these spectra indicate that most of the short-time photo-induced dynamics in the Franck-Condon region occurs mostly along the C=S stretch+ H-C=C-H scissorυ_4 , accompanied by the nominal H-C=C-H scissorυ_3 , the nominal S-C-S symmetric stretchυ_6 , the nominal C=C stretchυ_2 in A_1 irreducible representative, and one non-total symmetry S=C-SS out of plane deformation vibrational modeυ_(11) in B_1 irreducible representative. This indicates that while most of the excited state structural dynamics are along the total symmetry vibrational reaction coordinates, it also moves along the non-total symmetry S=C-SS out of plane deformation reaction coordinate significantly, indicating the existence of the Franck-Condon region vibronic coupling between the A_1 and B_1 states. The appearance of the even overtones 2υ_(11) and 4υ_(11) of the nominal out of plane S=CS_2 deformationυ_(11) suggests that geometry deformation or symmetry breaking occurs in the initial S2 excited state. This is very similar to the S3 state of ethylene or the S3 state of methyl xanthate anion.
(3) We obtained the intensity absorption spectrum of dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate in cyclohexane solvent which has a charge-transfer band near 355 nm. Resonance Raman spectra were acquired for dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate in cyclohexane solvent with 341.5, 354.7 and 368.9 nm excitation wavelengths. The results indicate that the Franck-Condon region structural dynamics of dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate have multidimensional character with motion predominantly in the C=S stretch (ν_(12),|△| =1.05)and the C-S symmetric stretch modes in the S-C-S (ν_(18),|△| =0.93), accompanied by moderate contributions from the C=C stretch(ν_2,|△| =0.23),the C=S stretch+ S-C symmetric stretch in C-C=C-C + O-CH_3 stretch(ν_(13),|△| =0.53)and so on. The 75% total vibrational organizational enery (1081cm-1) of dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate -dicarboxylate which is distributed on the modes about C=S stretch (ν_(12),λ=597 cm-1)and the C-S symmetric stretch modes in the S-C-S (ν_(18),λ=212 cm-1).
(4) We obtained the intensity absorption spectrum of 4,5-Ethylenedithio-1,3-dithiole -2-thione in chloroform solvent which has a charge-transfer band near 400 nm. Resonance Raman spectra were acquired for 4,5-Ethylenedithio-1,3-dithiole-2-thione in chloroform solvent with 397.5 and 416nm excitation wavelengths. The results indicate that the Franck-Condon region structural dynamics of 4,5-Ethylenedithio-1,3-dithiole-2-thione have multidimensional character with motion predominantly in the C=C stretchν_3 and the C=C twist out of planeν_(12), accompanied by moderate contributions from the C=S stretchν_(13), C7-C 8stretchν_8,S-C-S anti-symmetric stretch +Ring deformation +H-C-H rockν_(25), H-C-H twistν_(23).
引文
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[1]李少鹏,吴光明,郑旭明. I_(2-)环己烯复合物的共振拉曼光谱和密度泛函理论计算研究[J].高等学校化学学报,2004, 25(8): 1495-1498.
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[1] Bo Liu, Jun Xu, Yanying Zhao, Bin Wu, Xuming Zheng ,Huigang Wang,Resonance Raman Intensity Analysis of the Excited State Photochemical Dynamics of Dimethyl 1,3-Dithiole-2-thione-4,5-dicarboxylate in the A band Absorption,Journal of Raman Spectroscopy,[J] Journal of Raman Spectroscopy
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[1] Huigang Wang, Bo Liu, Junmin Wan and Jun Xu, Xuming Zheng,Excited-state structural dynamics and vibronic coupling of 1,3-dithiole-2-thione-resonance Raman spectroscopy and density functional theory calculation study, Journal of Raman Spectroscopy,2009,40:992–997.
[2] Huigang Wang, Bo Liu, Yanying Zhao, and Xuming Zheng,Resonance Raman spectra and excited state structural dynamics of ethylene trithiocarbonate in the A- and B-band absorptions , Journal of Raman Spectroscopy, 2009, 40:1312–1318.
[3] Bo Liu, Jun Xu, Yanying Zhao, Bin Wu, Xuming Zheng ,Huigang Wang,Resonance Raman Intensity Analysis of the Excited State Photochemical Dynamics of Dimethyl 1,3-Dithiole-2-thione-4,5-dicarboxylate in the A band Absorption,Journal of Raman Spectroscopy,已被接受。
[4]刘波,王惠钢,郑旭明,1,3-二硫杂环戊烯-2-硫酮的共振拉曼光谱研究,第十一届全国化学反应动力学会议论文, 2009年8月。
[5]刘波,王惠钢,郑旭明,Dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate在环己烷溶液中的短时动力学研究,第十一届全国化学反应动力学会议论文,2009年8月。
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[1] Ruifeng Liu, Alex S. VanBuren, Paula R. Moody, Joel A. Krauser, Dennis R. Tate,Jeffrey A. Clark, Theoretical study of the structure and vibrational spectrum of 1,3-dithiole-2-thione [J]. Spectrochimica Acta A, 1996,52:279 -286.
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[4] Guoqun Liu , Qi Fanga, Wen Xua, Hongyu Chen, Chunlei Wang, Vibration assignment of carbon–sulfur bond in 2-thione-1,3-dithiole-4,5-Dithiolate derivatives [J]. Spectrochimica Acta Part A ,2004 ,60: 541–550
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[1] L. Russell Melby,Harris D. Hartzler, and William A. Sheppard , An Improved Synthesis of Tetrathiafulvalene, [J] J. Org. Chem., 1974 ,39, 16, 2456-2458.
[2] Ruifeng Liu, Alex S. VanBuren, Paula R. Moody, Joel A. Krauser, Dennis R. Tate,Jeffrey A. Clark, Theoretical study of the structure and vibrational spectrum of 1,3-dithiole-2-thione, [J]Spectrochimica Acta A, 1996,52:279 -286.
[3] C. D. DYER,J. D. KILBURN, W. F. MADDAMS and P. A. WALKER, Fourier transform Raman spectroscopy of 1,3-dithiole-2-thione and related compounds, [J] Spectrochimica Acta Part A,1991,47(9):1225-1234
[4] K.R.Gayathri Devi and D.N.Stahyanarayana, Infared spectra of 1,3-dithiole-2-thione and its selenium analogues-Frequency assignment and Molecular force constants, [J] Journal of molecular structure ,1981,71:1-15.
[5] Guoqun Liu , Qi Fanga, Wen Xua, Hongyu Chen, Chunlei Wang, Vibration assignment of carbon–sulfur bond in2-thione-1,3-dithiole-4,5-Dithiolate derivatives, [J] Spectrochimica Acta Part A ,2004,60: 541–550
[6] Huigang Wang, Bo Liu, Yanying Zhao, and Xuming Zheng,Resonance Raman spectra and excited state structural dynamics of ethylene trithiocarbonate in the A- and B-band absorptions ,[J] Journal of Raman Spectroscopy, 2009, 40:1312–1318.
[7] P.-C. Gao, H.-G. Wang, K.-M. Pei, X. Zheng A distorted geometry of methyl xanthate anion in S3 state—Resonance Raman and ab initio studies[J]. Chem. Phys. Lett., 2007, 445(4-6): 173–178.
[1] Bo Liu, Jun Xu, Yanying Zhao, Bin Wu, Xuming Zheng ,Huigang Wang,Resonance Raman Intensity Analysis of the Excited State Photochemical Dynamics of Dimethyl 1,3-Dithiole-2-thione-4,5-dicarboxylate in the A band Absorption,Journal of Raman Spectroscopy,[J] Journal of Raman Spectroscopy
[2] (a) L. D. Ziegler, B. S. Hudson Resonance Raman scattering of ethylene: Evidence for a twisted geometry in the V state [J]. J. Chem. Phys., 1983, 79(3): 1197-1202. (b) R. J. Sension, L. Mayne, B. Hudson Far ultraviolet resonance Raman scattering. Highly excited torsional levels of ethylene [J]. J. Am. Chem. Soc., 1987, 109(16): 5036-5038. (c) R. J.Sension, B. S. Hudson Vacuum ultraviolet resonance Raman studies of the excited electronic states of ethylene [J]. J. Chem. Phys. 1989, 90(3): 1377-1389.
[3] P.-C. Gao, H.-G. Wang, K.-M. Pei, X. Zheng A distorted geometry of methyl xanthate anion in S3 state—Resonance Raman and ab initio studies[J]. Chem. Phys. Lett., 2007,445(4-6): 173–178.
[4] Huigang Wang, Bo Liu, Yanying Zhao, and Xuming Zheng,Resonance Raman spectra andexcited state structural dynamics of ethylene trithiocarbonate in the A- and B-band absorptions , Journal of Raman Spectroscopy,2009, 40:1312–1318
[5] Hailin zhu, Jian Liu, Xuming Zheng and David Lee Phillips Resonance Raman study of the A-band short-time photodissociation dynamics of 2-iodothiophene [J].J. Chem. Phys., 2006, 125:1-9
[1] Huigang Wang, Bo Liu, Junmin Wan and Jun Xu, Xuming Zheng,Excited-state structural dynamics and vibronic coupling of 1,3-dithiole-2-thione-resonance Raman spectroscopy and density functional theory calculation study, Journal of Raman Spectroscopy,2009,40:992–997.
[2] Huigang Wang, Bo Liu, Yanying Zhao, and Xuming Zheng,Resonance Raman spectra and excited state structural dynamics of ethylene trithiocarbonate in the A- and B-band absorptions , Journal of Raman Spectroscopy, 2009, 40:1312–1318.
[3] Bo Liu, Jun Xu, Yanying Zhao, Bin Wu, Xuming Zheng ,Huigang Wang,Resonance Raman Intensity Analysis of the Excited State Photochemical Dynamics of Dimethyl 1,3-Dithiole-2-thione-4,5-dicarboxylate in the A band Absorption,Journal of Raman Spectroscopy,已被接受。
[4]刘波,王惠钢,郑旭明,1,3-二硫杂环戊烯-2-硫酮的共振拉曼光谱研究,第十一届全国化学反应动力学会议论文, 2009年8月。
[5]刘波,王惠钢,郑旭明,Dimethyl 1, 3-dithiole-2-thione -4,5-dicarboxylate在环己烷溶液中的短时动力学研究,第十一届全国化学反应动力学会议论文,2009年8月。