合成了一种新型三取代结构的双光子聚合引发剂1,3,5-三[4-(N,N-二乙氨基)苯基]乙烯基]苯基]苯(4),通过元素分析、电喷雾质谱、1 H NMR和红外谱对其进行表征。测试了紫外吸收光谱、单光子荧光光谱和双光子荧光光谱,并测出其双光子吸收截...合成了一种新型三取代结构的双光子聚合引发剂1,3,5-三[4-(N,N-二乙氨基)苯基]乙烯基]苯基]苯(4),通过元素分析、电喷雾质谱、1 H NMR和红外谱对其进行表征。测试了紫外吸收光谱、单光子荧光光谱和双光子荧光光谱,并测出其双光子吸收截面为9.87×10-48cm4.s/photon。利用合成的1,3,5-三[4-(N,N-二乙氨基)苯基]乙烯基]苯基]苯作双光子聚合引发剂,以甲基丙烯酸甲酯齐聚物作单体(CN120C80),200fs,76MHz、Ti:sapphire飞秒激光器作光源,进行了三维周期微结构的制作。所合成化合物是潜在应用前景的双光子吸收材料。展开更多
合成了一种新型三取代结构的双光子吸收材料1,3,5-三[4-[2-(噻吩)乙烯基]苯基]苯,通过元素分析、1 H NMR和红外光谱对其进行表征。测试了材料的紫外吸收光谱、单光子荧光光谱和双光子荧光光谱,并测出其双光子吸收截面为426×10-50cm...合成了一种新型三取代结构的双光子吸收材料1,3,5-三[4-[2-(噻吩)乙烯基]苯基]苯,通过元素分析、1 H NMR和红外光谱对其进行表征。测试了材料的紫外吸收光谱、单光子荧光光谱和双光子荧光光谱,并测出其双光子吸收截面为426×10-50cm4·s·photon-1。以1,3,5-三[4-[2-(噻吩)乙烯基]苯基]苯为引发剂,甲基丙烯酸甲酯齐聚物(CN120C80)为单体,飞秒激光器(200fs、76 MHz、Ti∶sapphire)为发光源,进行了三维周期微结构的制作。展开更多
The title compound (C 13 H 10 N 2OCl 2, M r = 281.13) was synthesized and its crystal structure was determined by X ray analysis. The crystal belongs to orthorhombic system, space group P22 12 1 with a = 4.589(1), b =...The title compound (C 13 H 10 N 2OCl 2, M r = 281.13) was synthesized and its crystal structure was determined by X ray analysis. The crystal belongs to orthorhombic system, space group P22 12 1 with a = 4.589(1), b = 9.725(1), c = 14.385(1), V = 642.0(7) 3, Z =2, D c =1.454Mg·m -3 , F(000) = 288, μ (Mo Kα ) = 0.493mm -1 , final R=0\^0466, wR= 0.1216 for 662 observable reflections with I>2σ(I ). In the crystal of the title compound, the molecule has a crystallographic two fold axis through C(1)-O(1) bond of the carbonyl group. The molecules in the crystal are linked together by a bifurcated N-H…O intermolecular hydrogen bond to form a ribbon extending along the a axis and the aromatic stock effect exists.展开更多
Crystal of H14C[A-β-SiW9Al3(H2O)2O36(μ3-O2/2)]2 ·8H2O belongs to monoclinic system, space group P2/m. with a= 1 7. 525(6), b=14.348(3). c= 21. 669(8) A , β=113. 12(8)°, V = 5011 (3) A3,Z = 2. Dc = 3. 254 ...Crystal of H14C[A-β-SiW9Al3(H2O)2O36(μ3-O2/2)]2 ·8H2O belongs to monoclinic system, space group P2/m. with a= 1 7. 525(6), b=14.348(3). c= 21. 669(8) A , β=113. 12(8)°, V = 5011 (3) A3,Z = 2. Dc = 3. 254 g. cm-3, A (MoKα) = 0. 70169 A , μ=223. 21 cm-1, F(000) = 4614, T = 298K. R=0. 066 for 3010 unique reflections [I≥5σ(I) ]. The crystal consists of water molecules, protons (or H3O+ ) and dimeric anions [A-β-SiW9Al3 (H2O)2O36(μ3-O2/2)D214.the half of which has a SiO1 tetrahedron in the center, a W3O13 group, two W2Al(H2O) O12 groups and a W2AlO13 group around the SiO4.展开更多
Sc and Zn were introduced into O3-NaMn_(0.5)Ni_(0.5)O_(2)(NaMN)using the combination of solution combustion and solid-state method.The effect of Sc and Zn dual-substitution on Na^(+) diffusion dynamics and structural ...Sc and Zn were introduced into O3-NaMn_(0.5)Ni_(0.5)O_(2)(NaMN)using the combination of solution combustion and solid-state method.The effect of Sc and Zn dual-substitution on Na^(+) diffusion dynamics and structural stability of NaMN was investigated.The physicochemical characterizations suggest that the introduction of Sc and Zn broaden Na^(+) diffusion channels and weaken the Na—O bonds,thereby facilitating the diffusion of sodium ions.Simulations indicate that the Sc and Zn dual-substitution decreases the diffusion barrier of Na-ions and improves the conductivity of the material.The dual-substituted NaMn_(0.5)Ni_(0.4)Sc_(0.04)Zn_(0.04)O_(2)(Na MNSZ44)cathode delivers impressive cycle stability with capacity retention of 71.2%after 200 cycles at 1C and 54.8%after 400 cycles at 5C.Additionally,the full cell paired with hard carbon anode exhibits a remarkable long-term cycling stability,showing capacity retention of 64.1%after 250 cycles at 1C.These results demonstrate that Sc and Zn dual-substitution is an effective strategy to improve the Na^(+) diffusion dynamics and structural stability of NaMN.展开更多
A new silole monomer with two 4-（N,N-dimethylamino）phenyl substitutions on silicon atom as designed and synthesized. Three copolymers PF-N-HPS1, PF-N-HPS10 and PF-N-HPS20 were then obtained by copolymerizations of 2...A new silole monomer with two 4-（N,N-dimethylamino）phenyl substitutions on silicon atom as designed and synthesized. Three copolymers PF-N-HPS1, PF-N-HPS10 and PF-N-HPS20 were then obtained by copolymerizations of 2,7-fluorene deriva- tives with the silole monomer at feed ratios of 1%, 10%, and 20%. Their UV-vis absorption, electrochemical, photolumines- cent, and electroluminescent （EL） properties were investigated. PF-N-HPS possessed HOMO levels of -5.25-5.58 eV, and showed green emissions. Using PF-N-HPS as the emissive layer, three different polymer light-emitting diodes were fabricated as device A with ITO/PEDOT/PF-N-HPS/A1, device B with ITO/PEDOT/PF-N-HPS/Ba/A1, and device C with ITO/PEDOT/ PF-N-HPS/TPBI/Ba/A1. For the device A, PF-N-HPS only showed very low EL efficiency of 0.06-0.33 cd/A, indicating that the A1 cathode could not inject electron efficiently to the emissive polymers containing the 4-（N,N-dimethylamino）phenyl groups. For the device B, low work function Ba supplied better electron injections, and the EL efficiency could be improved to 0.85-1.44 cd/A. TPBI with a deep HOMO level of -6.2 eV could enhance electron transport and hole blocking. Thus modi- fied recombinations and largely elevated EL efficiency of 4.56-7.96 cd/A were achieved for the device C. The separation of the emissive layer and metal cathode with the TPBI layer may also suppress exciton quenching at the cathode interface.展开更多
Recently,research of crystalline-state transformation involving the removal/inclusion of guest molecules in porous coordination polymers(PCPs) was underway.Crystalline-state transformation,especially,single-crystal to...Recently,research of crystalline-state transformation involving the removal/inclusion of guest molecules in porous coordination polymers(PCPs) was underway.Crystalline-state transformation,especially,single-crystal to single-crystal(SC-SC) transformation as new method for the direct observation of host-guest chemistry,can reveal the intrinsic relevance and interaction between the framework and guest molecules.This review describes our work concerning PCPs and recent investigations of others,within the last four years,from the viewpoint of crystalline-state transformations of PCPs on guest removal or inclusion processes.Ligand substitution reaction and postsynthetic modification of PCPs in SC-SC fashion which were distinguished from conventional crystalline-state transformation triggered by guest removal or exchange were highlighted in this review.The research status of crystalline-state transformation in China was briefly introduced as well.Series of structure analysis techniques including single-crystal X-ray diffraction,powder X-ray diffraction,neutron diffraction,inelastic neutron scattering as well as the application of synchrotron radiation light source will inevitably promote the advance of study of crystalline-state transformation.And as a hotspot,deep investigations of crystalline-state transformation also help us to overcome the challenge of achieving multifunction and the correlation among them,such as sorption,magnetism,optical or electrical properties simultaneously in PCPs and contribute to design stimulate-oriented porous intelligent materials in the future.展开更多
Four coordination polymers based on two bis-pyridyl-bis-amide ligands and three aromatic dicarboxylates with different substituent groups, namely, [Co（3-bpcb）x.5（NPH）（H20）]＂ 4H20 （1）, [Co（3-bpcb）（NIPH）] ...Four coordination polymers based on two bis-pyridyl-bis-amide ligands and three aromatic dicarboxylates with different substituent groups, namely, [Co（3-bpcb）x.5（NPH）（H20）]＂ 4H20 （1）, [Co（3-bpcb）（NIPH）] （2）, [Co（3-bpcb）0.5（5-H2AIP）]＂ 2H20 （3）, [Co（3-bpcd）0.5（5-H2AIP）（H20）]＂ 2H20 （4） [3-bpcb = N,N＇-bis（3-pyridinecarboxamide）-l,4-benzene, 3-bpcd = N,N＇-bis（3- pyridine）cyclohexane-l,4-dicarboxamide, H2NPH = 3-nitrophthalic acid, H2NIPH = 5-nitroisophthalic acid, 5-HaAIP = 5-aminoisophthalic acid] have been synthetized under hydrothermal conditions. Complex 1 displays a one dimensional （1D） chain based on the binuclear [Co2（NPH）2] units and 3-bpeb ligands, which is extended into a three dimensional （3D） supra- molecular framework through hydrogen bonding and n-n stacking interactions. In complex 2, the （3,5）-connected two dimen- sional （2D） layers are constructed from 1D Co-NIPH chains and bidentate-bridging 3-bpeb ligands. Complex 3 is a 2D double layer based on Co-5-H2AIP 2D layers and 3-bpeb pillars. Complex 4 also displays a 2D network, which is constructed from the Co-5-H2AIP 1D double chains and 3-bpcd ligands. Finally, complexes 2--4 are extended into 3D supramolecular frame- works by hydrogen bonding or n-re stacking interactions. The substituent groups of dicarboxylates play an important role in the assembly and structures of the title complexes. In addition, the fluorescent properties of complexes 1-4 and the electrochemi- cal behaviors of 3 and 4 at room temperature have been investigated.展开更多
Molecular dynamics simulations have been performed to investigate the structural properties of hydroxyl-substituted alkyl benzenesulfonate monolayers formed at the water/vapor and water/decane interfaces.We report a d...Molecular dynamics simulations have been performed to investigate the structural properties of hydroxyl-substituted alkyl benzenesulfonate monolayers formed at the water/vapor and water/decane interfaces.We report a detailed study of the interfacial properties-liquid density profile,hydrogen bond structure,surfactant aggregate structure and order parameter-of the novel anionic surfactant,sodium 2-hydroxy-3-decyl-5-octylbenzenesulfonate(C10C8OHphSO3Na).Simulation results show that:with increasing number of surfactant molecules,the average number of intramolecular hydrogen bonds per surfactant molecule in the monolayer decreases,but the structures forming the intramolecular hydrogen bonds still play a dominant role;the hydrophobic part of the alkyl tail chain,especially the decyl substituent on the third carbon atom in the benzene ring,becomes straighter,and more ordered towards the external interface at higher surfactant coverage;two-dimensional radial distribution functions can describe the characteristic of surfactant aggregate structures and highlight the decane phase effect on the orientation of the hydrophobic part of the surfactant;the surfactant molecules readily form long-range hydrogen bonded structures.Our results are an important complement to experimental studies.We used the all-atom model by employing the GROMACS and ffAMBER programs in the simulations,which provides a new way to simulate the interfacial behavior of alkyl benzenesulfonate surfactants.展开更多
A novel pseudo rubrene analogue,6,11-di(thiophen-2-yl)-tetracene-5,12-dione (DTTDO) was synthesized,in which two thienyl groups and two carbonyl groups replacing four phenyl groups in the rubrene molecule were connect...A novel pseudo rubrene analogue,6,11-di(thiophen-2-yl)-tetracene-5,12-dione (DTTDO) was synthesized,in which two thienyl groups and two carbonyl groups replacing four phenyl groups in the rubrene molecule were connected to the backbone of tetracene.This compound was characterized by single crystal X-ray structure analysis,thermogravimetric analysis,absorption spectra and electrochemical measurements.Unlike rubrene,DTTDO exhibited excellent film forming ability by normal vacuum deposition,indicating its promising applications in organic thin film transistors.展开更多
Diarylethene derivatives are a class of fascinating photochromic materials because of their open and closed isomers with different absorption spectra and many other characteristics.To reveal the detailed structure and...Diarylethene derivatives are a class of fascinating photochromic materials because of their open and closed isomers with different absorption spectra and many other characteristics.To reveal the detailed structure and optoelectronic properties as well as the effect of metal centres and substituents on them,a systematic study on a series of diarylethene derivatives and their Re(I),Pt(II),and Ir(III) complexes was performed via theoretical calculation.The optimized geometries,electronic properties,frontier molecular orbitals,ionization potentials,electron affinities,reorganization energies,and absorption spectra for both of their open-and closed-isomers have been calculated and analyzed.Metal-coordination and substituents exhibit great influence on the photophysical,charge-injection and-transporting characteristics.In addition,the binding of F-with the boron atom of dimesitylboryl group through Lewis acid/base interactions also induces great changes of structural,photophysical and electronic properties for these diarylethene derivatives,and consequently the compound with the substituent of dimesitylboryl group can be used as selective near-infrared phosphorescent F-probe.展开更多
文摘合成了一种新型三取代结构的双光子聚合引发剂1,3,5-三[4-(N,N-二乙氨基)苯基]乙烯基]苯基]苯(4),通过元素分析、电喷雾质谱、1 H NMR和红外谱对其进行表征。测试了紫外吸收光谱、单光子荧光光谱和双光子荧光光谱,并测出其双光子吸收截面为9.87×10-48cm4.s/photon。利用合成的1,3,5-三[4-(N,N-二乙氨基)苯基]乙烯基]苯基]苯作双光子聚合引发剂,以甲基丙烯酸甲酯齐聚物作单体(CN120C80),200fs,76MHz、Ti:sapphire飞秒激光器作光源,进行了三维周期微结构的制作。所合成化合物是潜在应用前景的双光子吸收材料。
文摘合成了一种新型三取代结构的双光子吸收材料1,3,5-三[4-[2-(噻吩)乙烯基]苯基]苯,通过元素分析、1 H NMR和红外光谱对其进行表征。测试了材料的紫外吸收光谱、单光子荧光光谱和双光子荧光光谱,并测出其双光子吸收截面为426×10-50cm4·s·photon-1。以1,3,5-三[4-[2-(噻吩)乙烯基]苯基]苯为引发剂,甲基丙烯酸甲酯齐聚物(CN120C80)为单体,飞秒激光器(200fs、76 MHz、Ti∶sapphire)为发光源,进行了三维周期微结构的制作。
基金supported by the foundation of Tianjin Scientific Committee(003601711)
文摘The title compound (C 13 H 10 N 2OCl 2, M r = 281.13) was synthesized and its crystal structure was determined by X ray analysis. The crystal belongs to orthorhombic system, space group P22 12 1 with a = 4.589(1), b = 9.725(1), c = 14.385(1), V = 642.0(7) 3, Z =2, D c =1.454Mg·m -3 , F(000) = 288, μ (Mo Kα ) = 0.493mm -1 , final R=0\^0466, wR= 0.1216 for 662 observable reflections with I>2σ(I ). In the crystal of the title compound, the molecule has a crystallographic two fold axis through C(1)-O(1) bond of the carbonyl group. The molecules in the crystal are linked together by a bifurcated N-H…O intermolecular hydrogen bond to form a ribbon extending along the a axis and the aromatic stock effect exists.
文摘Crystal of H14C[A-β-SiW9Al3(H2O)2O36(μ3-O2/2)]2 ·8H2O belongs to monoclinic system, space group P2/m. with a= 1 7. 525(6), b=14.348(3). c= 21. 669(8) A , β=113. 12(8)°, V = 5011 (3) A3,Z = 2. Dc = 3. 254 g. cm-3, A (MoKα) = 0. 70169 A , μ=223. 21 cm-1, F(000) = 4614, T = 298K. R=0. 066 for 3010 unique reflections [I≥5σ(I) ]. The crystal consists of water molecules, protons (or H3O+ ) and dimeric anions [A-β-SiW9Al3 (H2O)2O36(μ3-O2/2)D214.the half of which has a SiO1 tetrahedron in the center, a W3O13 group, two W2Al(H2O) O12 groups and a W2AlO13 group around the SiO4.
基金financial support from the National Natural Science Foundation of China(No.52377220)the Natural Science Foundation of Hunan Province,China(No.kq2208265)。
文摘Sc and Zn were introduced into O3-NaMn_(0.5)Ni_(0.5)O_(2)(NaMN)using the combination of solution combustion and solid-state method.The effect of Sc and Zn dual-substitution on Na^(+) diffusion dynamics and structural stability of NaMN was investigated.The physicochemical characterizations suggest that the introduction of Sc and Zn broaden Na^(+) diffusion channels and weaken the Na—O bonds,thereby facilitating the diffusion of sodium ions.Simulations indicate that the Sc and Zn dual-substitution decreases the diffusion barrier of Na-ions and improves the conductivity of the material.The dual-substituted NaMn_(0.5)Ni_(0.4)Sc_(0.04)Zn_(0.04)O_(2)(Na MNSZ44)cathode delivers impressive cycle stability with capacity retention of 71.2%after 200 cycles at 1C and 54.8%after 400 cycles at 5C.Additionally,the full cell paired with hard carbon anode exhibits a remarkable long-term cycling stability,showing capacity retention of 64.1%after 250 cycles at 1C.These results demonstrate that Sc and Zn dual-substitution is an effective strategy to improve the Na^(+) diffusion dynamics and structural stability of NaMN.
基金supported by the National Natural Science Foundation of China (21225418,51003080)the National Basic Research Program of China (2013CB834705)+2 种基金the Youth Science Plan for Light of the Morning Sun of Wuhan City (201271031385)State Key Laboratory of Luminescent Materials and Devices (2012-09)Natural Science Foundation of Hubei Province (2012FFB04705)
文摘A new silole monomer with two 4-（N,N-dimethylamino）phenyl substitutions on silicon atom as designed and synthesized. Three copolymers PF-N-HPS1, PF-N-HPS10 and PF-N-HPS20 were then obtained by copolymerizations of 2,7-fluorene deriva- tives with the silole monomer at feed ratios of 1%, 10%, and 20%. Their UV-vis absorption, electrochemical, photolumines- cent, and electroluminescent （EL） properties were investigated. PF-N-HPS possessed HOMO levels of -5.25-5.58 eV, and showed green emissions. Using PF-N-HPS as the emissive layer, three different polymer light-emitting diodes were fabricated as device A with ITO/PEDOT/PF-N-HPS/A1, device B with ITO/PEDOT/PF-N-HPS/Ba/A1, and device C with ITO/PEDOT/ PF-N-HPS/TPBI/Ba/A1. For the device A, PF-N-HPS only showed very low EL efficiency of 0.06-0.33 cd/A, indicating that the A1 cathode could not inject electron efficiently to the emissive polymers containing the 4-（N,N-dimethylamino）phenyl groups. For the device B, low work function Ba supplied better electron injections, and the EL efficiency could be improved to 0.85-1.44 cd/A. TPBI with a deep HOMO level of -6.2 eV could enhance electron transport and hole blocking. Thus modi- fied recombinations and largely elevated EL efficiency of 4.56-7.96 cd/A were achieved for the device C. The separation of the emissive layer and metal cathode with the TPBI layer may also suppress exciton quenching at the cathode interface.
基金supported by the National Natural Science Foundation of China(91022015 & 20871034)Guangxi Science Foundation of China (0832001Z)the Program for New Century Excellent Talents in University of the Ministry of Education of China and Guangxi Province (NCET-07-217,2006201)
文摘Recently,research of crystalline-state transformation involving the removal/inclusion of guest molecules in porous coordination polymers(PCPs) was underway.Crystalline-state transformation,especially,single-crystal to single-crystal(SC-SC) transformation as new method for the direct observation of host-guest chemistry,can reveal the intrinsic relevance and interaction between the framework and guest molecules.This review describes our work concerning PCPs and recent investigations of others,within the last four years,from the viewpoint of crystalline-state transformations of PCPs on guest removal or inclusion processes.Ligand substitution reaction and postsynthetic modification of PCPs in SC-SC fashion which were distinguished from conventional crystalline-state transformation triggered by guest removal or exchange were highlighted in this review.The research status of crystalline-state transformation in China was briefly introduced as well.Series of structure analysis techniques including single-crystal X-ray diffraction,powder X-ray diffraction,neutron diffraction,inelastic neutron scattering as well as the application of synchrotron radiation light source will inevitably promote the advance of study of crystalline-state transformation.And as a hotspot,deep investigations of crystalline-state transformation also help us to overcome the challenge of achieving multifunction and the correlation among them,such as sorption,magnetism,optical or electrical properties simultaneously in PCPs and contribute to design stimulate-oriented porous intelligent materials in the future.
基金supported by the Program for New Century Excellent Talents in University (NCET-09-0853)the National Natural Science Foundation of China (20871022, 21171025)the Natural Science Foundation of Liaoning Province (201102003)
文摘Four coordination polymers based on two bis-pyridyl-bis-amide ligands and three aromatic dicarboxylates with different substituent groups, namely, [Co（3-bpcb）x.5（NPH）（H20）]＂ 4H20 （1）, [Co（3-bpcb）（NIPH）] （2）, [Co（3-bpcb）0.5（5-H2AIP）]＂ 2H20 （3）, [Co（3-bpcd）0.5（5-H2AIP）（H20）]＂ 2H20 （4） [3-bpcb = N,N＇-bis（3-pyridinecarboxamide）-l,4-benzene, 3-bpcd = N,N＇-bis（3- pyridine）cyclohexane-l,4-dicarboxamide, H2NPH = 3-nitrophthalic acid, H2NIPH = 5-nitroisophthalic acid, 5-HaAIP = 5-aminoisophthalic acid] have been synthetized under hydrothermal conditions. Complex 1 displays a one dimensional （1D） chain based on the binuclear [Co2（NPH）2] units and 3-bpeb ligands, which is extended into a three dimensional （3D） supra- molecular framework through hydrogen bonding and n-n stacking interactions. In complex 2, the （3,5）-connected two dimen- sional （2D） layers are constructed from 1D Co-NIPH chains and bidentate-bridging 3-bpeb ligands. Complex 3 is a 2D double layer based on Co-5-H2AIP 2D layers and 3-bpeb pillars. Complex 4 also displays a 2D network, which is constructed from the Co-5-H2AIP 1D double chains and 3-bpcd ligands. Finally, complexes 2--4 are extended into 3D supramolecular frame- works by hydrogen bonding or n-re stacking interactions. The substituent groups of dicarboxylates play an important role in the assembly and structures of the title complexes. In addition, the fluorescent properties of complexes 1-4 and the electrochemi- cal behaviors of 3 and 4 at room temperature have been investigated.
基金supported by the National Natural Science Foundation of China (21003143)
文摘Molecular dynamics simulations have been performed to investigate the structural properties of hydroxyl-substituted alkyl benzenesulfonate monolayers formed at the water/vapor and water/decane interfaces.We report a detailed study of the interfacial properties-liquid density profile,hydrogen bond structure,surfactant aggregate structure and order parameter-of the novel anionic surfactant,sodium 2-hydroxy-3-decyl-5-octylbenzenesulfonate(C10C8OHphSO3Na).Simulation results show that:with increasing number of surfactant molecules,the average number of intramolecular hydrogen bonds per surfactant molecule in the monolayer decreases,but the structures forming the intramolecular hydrogen bonds still play a dominant role;the hydrophobic part of the alkyl tail chain,especially the decyl substituent on the third carbon atom in the benzene ring,becomes straighter,and more ordered towards the external interface at higher surfactant coverage;two-dimensional radial distribution functions can describe the characteristic of surfactant aggregate structures and highlight the decane phase effect on the orientation of the hydrophobic part of the surfactant;the surfactant molecules readily form long-range hydrogen bonded structures.Our results are an important complement to experimental studies.We used the all-atom model by employing the GROMACS and ffAMBER programs in the simulations,which provides a new way to simulate the interfacial behavior of alkyl benzenesulfonate surfactants.
基金support of the National Natural Science Foundation of China (60771031,60736004,20571079,20721061 and 50725311)National Basic Research Program of China (973 Program,2006CB806200 & 2006CB932100)Chinese Academy of Sciences
文摘A novel pseudo rubrene analogue,6,11-di(thiophen-2-yl)-tetracene-5,12-dione (DTTDO) was synthesized,in which two thienyl groups and two carbonyl groups replacing four phenyl groups in the rubrene molecule were connected to the backbone of tetracene.This compound was characterized by single crystal X-ray structure analysis,thermogravimetric analysis,absorption spectra and electrochemical measurements.Unlike rubrene,DTTDO exhibited excellent film forming ability by normal vacuum deposition,indicating its promising applications in organic thin film transistors.
基金supported by the National Basic Research Program of China (973 Program,2009CB930601 and 2012CB933301)National Natural Science Foundation of China (21174064,21171098)+4 种基金Natural Science Fund for Colleges and Universities in Jiangsu Province(10KJB430010)the Ministry of Education of China (IRT1148)Key Projects in Jiangsu Province for International Cooperation (BZ2010043)Nanjing University of Posts and Telecommunications (NY210029)Priority Academic Program Development of Jiangsu Higher Education Institutions
文摘Diarylethene derivatives are a class of fascinating photochromic materials because of their open and closed isomers with different absorption spectra and many other characteristics.To reveal the detailed structure and optoelectronic properties as well as the effect of metal centres and substituents on them,a systematic study on a series of diarylethene derivatives and their Re(I),Pt(II),and Ir(III) complexes was performed via theoretical calculation.The optimized geometries,electronic properties,frontier molecular orbitals,ionization potentials,electron affinities,reorganization energies,and absorption spectra for both of their open-and closed-isomers have been calculated and analyzed.Metal-coordination and substituents exhibit great influence on the photophysical,charge-injection and-transporting characteristics.In addition,the binding of F-with the boron atom of dimesitylboryl group through Lewis acid/base interactions also induces great changes of structural,photophysical and electronic properties for these diarylethene derivatives,and consequently the compound with the substituent of dimesitylboryl group can be used as selective near-infrared phosphorescent F-probe.
