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二氰基三维苯多烯共轭化合物电子光谱及非线性光学性质的INDO/SOS研究 被引量:1
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作者 阚玉和 《东北师大学报(自然科学版)》 CAS CSCD 北大核心 2004年第3期61-65,共5页
 以量子化学半经验AM1方法优化几何构型为基础,应用INDO/CI方法对几种D-π-A型二氰基三维苯多烯及其脂环化合物的垂直跃迁能进行了计算,同时应用完全态求和(SOS)公式计算了二阶非线性光学(NLO)系数β.讨论了体系的共轭性、烯链链长变...  以量子化学半经验AM1方法优化几何构型为基础,应用INDO/CI方法对几种D-π-A型二氰基三维苯多烯及其脂环化合物的垂直跃迁能进行了计算,同时应用完全态求和(SOS)公式计算了二阶非线性光学(NLO)系数β.讨论了体系的共轭性、烯链链长变化及烯链脂环化对共轭体系结构和电子光谱的影响.结果表明:随着共轭链长度增加共轭程度增大,体系β值增大,λmax红移;烯链的脂环化使β值变小,而λmax蓝移. 展开更多
关键词 苯多烯 INDO CI INDO SOS 电子光谱 二阶NLO性质
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三氰呋喃苯多烯共轭化合物电子结构对电子光谱及二阶非线性光学性质的影响 被引量:2
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作者 阚玉和 《淮阴师范学院学报(自然科学版)》 CAS 2004年第1期45-49,共5页
以量子化学半经验AM1方法优化几何构型为基础,应用INDO/CI方法对几种具有三维结构的三氰呋喃苯多烯及其脂环化化合物进行电子光谱计算,同时应用完全态求和(SOS)公式计算二阶非线性光学(NLO)系数β.探讨了共轭烯链的长度变化及脂环化对... 以量子化学半经验AM1方法优化几何构型为基础,应用INDO/CI方法对几种具有三维结构的三氰呋喃苯多烯及其脂环化化合物进行电子光谱计算,同时应用完全态求和(SOS)公式计算二阶非线性光学(NLO)系数β.探讨了共轭烯链的长度变化及脂环化对共轭体系电子光谱和β的影响.结果表明,随着共轭链长度增加共轭程度越高,体系β值增大,而λmax红移;烯链的脂环化使β值变小,而λmax变化不大,多烯的脂环化对体系的电子光谱和NLO性质影响不大. 展开更多
关键词 苯多烯 三氰呋喃 INDO/CI INDO/SOS 电子光谱 二阶非线性光学性质
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苯多烯基硝基系列化合物的HeI紫外光电子能谱(UPS)研究
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作者 王殿勋 李颖 +1 位作者 郑世钧 徐广智 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 1994年第6期513-518,共6页
本文报道具有反向端基的本多烯基硝基系列化合物X=-NO2,-CHO,-COCH_3)的气相HeI紫外光电子能谱(UPS).UPS谱的指认借助于已有报道的与此有关的小分子的UPS结果以及对每个研究分子的MNDO计算.不... 本文报道具有反向端基的本多烯基硝基系列化合物X=-NO2,-CHO,-COCH_3)的气相HeI紫外光电子能谱(UPS).UPS谱的指认借助于已有报道的与此有关的小分子的UPS结果以及对每个研究分子的MNDO计算.不同端基分子的最低UPS实验电离能(IP)不但随分子中端基效应的减弱和分子中乙烯基数目的增加呈递降关系,而且指出与乙烯基直接相连的-X为端基.而与苯环相连的-NO2基为反向端基的理论和实验基础. 展开更多
关键词 苯多烯 硝基 UPS HEI MNDO计算
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呋喃和苯多烯醛分子中的共轭效应和共轭基干
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作者 虞忠衡 蒋明谦 +1 位作者 戴萃辰 褚文华 《化学学报》 SCIE CAS CSCD 北大核心 1990年第10期993-999,共7页
呋喃和苯多烯醛系列的CNDO/2和微扰分子轨道法的计算表明,共轭效应与共轭基干是两个不同的概念,共轭效应包括了共轭基团之间的作用对分子性能全面的影响,而共轭基干仅仅反映了共轭基团间的作用对前沿分子轨道的影响。这意味着,相互之间... 呋喃和苯多烯醛系列的CNDO/2和微扰分子轨道法的计算表明,共轭效应与共轭基干是两个不同的概念,共轭效应包括了共轭基团之间的作用对分子性能全面的影响,而共轭基干仅仅反映了共轭基团间的作用对前沿分子轨道的影响。这意味着,相互之间有共轭作用的基团不一定属于同一个基于,属于同一个共轭基干的基团之间。必定有共轭作用。共轭基干更确切地反映了共轭基团间的作用对分子结构的依赖。 展开更多
关键词 呋喃 苯多烯 共轭效应 共轭基干
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二苯多烯分子的光物理性质与共轭长度的关系
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作者 彭谦 牛英利 帅志刚 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2008年第12期2435-2439,共5页
应用无辐射跃迁理论,结合密度泛函理论,研究了共轭多烯体系光物理性质随共轭长度变化的规律.结果表明,辐射跃迁速率与共轭长度几乎无关,但无辐射跃迁速率随链长而增加.这是因为当共轭链增长时,振子强度增加,跃迁能减小,从而对辐射跃迁... 应用无辐射跃迁理论,结合密度泛函理论,研究了共轭多烯体系光物理性质随共轭长度变化的规律.结果表明,辐射跃迁速率与共轭长度几乎无关,但无辐射跃迁速率随链长而增加.这是因为当共轭链增长时,振子强度增加,跃迁能减小,从而对辐射跃迁速率相抵消,而在无辐射跃迁过程中,能隙规则起到主导作用. 展开更多
关键词 苯多烯 电子结构计算 共轭长度 光物理性质 无辐射跃迁速率
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苯多烯共轭体系反向端基效应的研究
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作者 戴萃辰 李桂英 《郑州大学学报(理学版)》 CAS 1989年第2期79-89,共11页
本文合成了七个系列的化合物(A=B(CH=CH)-X=Y,A=B-=-NO_2,-X=Y=-CHO、-COMe、-CN、-NO_2;A=B-=-CN,-X=Y=-CN、-CHO;A=B-=-H,-X=Y=-NO_2),通过UV、XPS、^(13)CNMR、量化计算等对苯多烯共轭体系的反向端基效应进行了研究.结果表明:反向端... 本文合成了七个系列的化合物(A=B(CH=CH)-X=Y,A=B-=-NO_2,-X=Y=-CHO、-COMe、-CN、-NO_2;A=B-=-CN,-X=Y=-CN、-CHO;A=B-=-H,-X=Y=-NO_2),通过UV、XPS、^(13)CNMR、量化计算等对苯多烯共轭体系的反向端基效应进行了研究.结果表明:反向端基效应存在于苯多烯及其它芳香共轭体系之中.当两个末端基团相同时(A=B-=-X=Y),烯链末端的基团为端基,苯环上的基团为反向端基,反向端基不包括苯环在內.当两个末端基团不同时(A=B-≠-X=Y),则共軛能力较弱的基团成为反向端基.反向端基效应可用△Ns定量描述,△Ns值均小于1,其大小约依-CN、-COMe、-CHO、-NO_2增强.反向端基系列化合物的λ_(max)可按引入反向端基当量的同系方程10^(-4)v=a+b(1/2))计算,计算值与实验值基本符合. 展开更多
关键词 苯多烯共轭体系 反向端基效应
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二苯多烯烃的吸收波长及强度
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作者 史锡彬 《山东建筑工程学院学报》 1995年第2期45-46,共2页
用量子理论论述了二苯多烯烃当链键增加时,吸收波长由紫蓝色向红色移动。
关键词 有机色料 苯多烯 吸收波长 强度 量子
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苯多烯基苯基酮系列化合物的UPS研究 被引量:1
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作者 王殿勋 郑世钧 +2 位作者 孟令鹏 徐广智 J.B.Peel 《科学通报》 EI CAS CSCD 北大核心 1993年第19期1754-1758,共5页
苯多烯基苯基酮是一类属于三岔共轭体系的系列化合物,它是由三个共轭基团或三个共轭键通过一个原子或基团联接起来的分子。许多含有羰基和芳香环的化合物就是典型的三岔共轭化合物。
关键词 苯多烯 基酮 MNDO计算 UPS
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苯异呃唑酮-苯多烯化合物二阶NLO性质的理论预测 被引量:1
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作者 阚玉和 《计算机与应用化学》 CAS CSCD 北大核心 2005年第9期763-766,共4页
以量子化学半经验AM1方法优化几何构型为基础,使用INDO/CI方法对几种具有三维结构的苯异呃唑酮苯多烯及其脂环化化合物的垂直跃迁能进行了计算,同时应用完全态求和(SOS)公式计算二阶非线性光学(NLO)系数β。探讨了异构体构象、共轭烯链... 以量子化学半经验AM1方法优化几何构型为基础,使用INDO/CI方法对几种具有三维结构的苯异呃唑酮苯多烯及其脂环化化合物的垂直跃迁能进行了计算,同时应用完全态求和(SOS)公式计算二阶非线性光学(NLO)系数β。探讨了异构体构象、共轭烯链的长度变化及脂环化对共轭体系电子光谱和β值的影响。结果表明,顺反两类构象中,反式构象的体系具有较大的最大吸收和β值;随着共轭链长度增加,共轭程度越高,体系β值增大,λmax红移;烯链的脂环化使β值变小,而λmax 蓝移,苯异呃唑酮中苯基的空间效应对体系的电子光谱和NLO性质影响较大。 展开更多
关键词 苯多烯 并呃唑酮 INDO/CI INDO/SOS 电子光谱 二阶非线性光学性质
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位相共轭、自聚焦等相关效应
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《中国光学》 CAS 2004年第6期32-32,共1页
O437 2004064215 二氰基三维苯多烯共轭化合物电子光谱及非线性光学性质的INDO/SOS研究=INDO/SOS investigation of electronic spectrum and NLO property of sterically stabilized phenylpolyene bridged chromophores with dicyan g... O437 2004064215 二氰基三维苯多烯共轭化合物电子光谱及非线性光学性质的INDO/SOS研究=INDO/SOS investigation of electronic spectrum and NLO property of sterically stabilized phenylpolyene bridged chromophores with dicyan group[刊,中]/阚玉和(淮阴师范学院化学系.江苏,淮安(223001))∥东北师大学报自然科学版.—2004.36(3). 展开更多
关键词 电子光谱 苯多烯 共轭化合物 二氰基 光学超晶格 准周期 位相共轭 自然科学版 自聚焦 师范学院
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Synthesis and Characterization of Suspension Polymerized Styrene-Divinylbenzene Porous Microsphere Using as Slow-Release-Active Carrier 被引量:5
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作者 李璐 程江 +2 位作者 文秀芳 皮丕辉 杨卓如 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2006年第4期471-477,共7页
Functional porous microspheres used for the slow release carrier of actives in cosmetics or pharmaceuticals were prepared by modified suspension polymerization of styrene (ST) with divinylbenzene (DVB) in the pres... Functional porous microspheres used for the slow release carrier of actives in cosmetics or pharmaceuticals were prepared by modified suspension polymerization of styrene (ST) with divinylbenzene (DVB) in the presence of toluene, cyclohexanol and heptane as porogenic diluents. The use of ultrasonic dispersion decreases the beads' size and improves the uniformity. The effects of the porogen mixture, DVB content and solvent extraction on the surface performance of the synthesized beads were studied. The microspheres were characterized by scanning electron microscopy (SEM) and BET surface area determination. It was found that a great proportion of the non-solvating porogen increases the pore diameter and the specific surface area. High DVB concentration also results in the great specific surface area and porosity. When the ratio of toluene/cyclohexanol is 1:2, DVB content is at the range of 40%-60% and methylene chloride was used as extractant, the beads with good spherical shape and pore size were obtained. The prepared porous microspheres were applied as active carriers and showed satisfactory slow release effect. Over 10h constantly sustained release was observed in vitro releasing test for hydroquinone-loaded microspheres. Great surface area promoted high concentration of released hydroquinone. 展开更多
关键词 porous microsphere suspension polymerization ultrasonic dispersion slow release
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Radiation-Induced Graft Polymerization of Sodium 4-Styrene Sulfonate onto Multiwalled Carbon Nanotubes and Their Application as Electrogenerated Chemiluminescence Biosensors
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作者 Hana Ryu Hai-Doo Kwen Da-Jung Chung Seong-Ho Choi 《Journal of Chemistry and Chemical Engineering》 2012年第4期351-357,共7页
Sulfonate groups were introduced to the surfaces of multiwalled carbon nanotubes by the radiation-induced graft polymerization of sodium 4-styrene sulfonate for the use as biosensor supports. Alcohol dehydrogenase was... Sulfonate groups were introduced to the surfaces of multiwalled carbon nanotubes by the radiation-induced graft polymerization of sodium 4-styrene sulfonate for the use as biosensor supports. Alcohol dehydrogenase was immobilized onto a sulfonated nanotube-supporting electrode with tris(2,2'-bipyridyl) ruthenium(II) complex to form an electrogenerated chemilluminesce sensor of alcohol. When it was used to detect alcohol in cyclic voltammetric measurements, the sensor showed the linearity over the range of 1.0 × 10^-4 M-5.0 ×10^-2 M, with a correlation coefficient of 0.992 and a detection limit of 1.9 ×10^-6 M. In electrogenerated chemilluminesce detection, it showed linearity over 5.0 × 10^-4 M-1.0 × 10^-2 M, with a correlation coefficient of 0.986 and a detection limit of 1.0 × 10^-6 M. The sensor was demonstrated to be able to detect ethanol in commercial drinks. 展开更多
关键词 ADH-immobilized ECL biosensor MWNT supports with sulfonate group radiation-induced graft polymerization sodium 4-styrene sulfonate ruthenium complex.
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Charge-transfer Salt of Tungstogermanate Heteropolyanion and Dibenzotetrathiofulvalene
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作者 CHEN Ya-Guang LIU Jing-Fu +2 位作者 XING Yan LIN Yong-Hua JIA Heng-Qing(Department of Chemistry, Northeast Normal University, Changchun 1 30024 )(Changchun Institute of Applied Chemistry, the Chinese Academyof Sciences, Changchun 130022) 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 1998年第2期105-111,共7页
Charge-transfer salt (dbtf),HGeW12O40. 4H2O(C84H57O44S24GeW12)was synthesized by electrocrystallization and characterized by IR and electronic spectra.Its magnetic and conducting properties and crystal structure were ... Charge-transfer salt (dbtf),HGeW12O40. 4H2O(C84H57O44S24GeW12)was synthesized by electrocrystallization and characterized by IR and electronic spectra.Its magnetic and conducting properties and crystal structure were determined. The titlesalt crystallized in triclinic system with P1 space group. Its cell parameters are reflexions 展开更多
关键词 crystal structure SYNTHESIS tungstogermanate dibenzotetrathiofulvalene
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Spatial control of palladium nanoparticles in flexible click-based porous organic polymers for hydrogenation of olefins and nitrobenzene 被引量:4
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作者 Liuyi Li 《Nano Research》 SCIE EI CAS CSCD 2015年第3期709-721,共13页
Two flexible click-based porous organic polymers (CPP-F1 and CPP-F2) have been readily synthesized. SEM images show CPP-F1 is a 3D network, while CPP-F2 exhibits a granular morphology. Pd(OAc)2 can be easily incor... Two flexible click-based porous organic polymers (CPP-F1 and CPP-F2) have been readily synthesized. SEM images show CPP-F1 is a 3D network, while CPP-F2 exhibits a granular morphology. Pd(OAc)2 can be easily incorporated into CPP-F1 and CPP-F2 to form Pd@CPP-F1 and Pd@CPP-F2, respectively. The interactions between the polymers and palladium are confirmed by solid-state 13C NMR, IR and XPS. Palladium nanoparticles (NPs) are formed after hydrogenation of olefins and nitrobenzene. Palladium NPs in CPP-F1 are well dispersed on the external surface of the polymer, while palladium NPs in CPP-F2 are located in the interior pores and on the external surface. In comparison with NPs in CPP-F1, the dual distribution of palladium NPs in CPP-F2 results in higher selectivity in the hydrogenation of 1,3-cyclohexadiene to cyclohexane. The catalytic systems can be recycled several times without obvious loss of catalytic activity or agglomeration of palladium NPs. Hot filtration, mercury drop tests and ICP analyses suggest that the catalytic systems proceed via a heterogeneous pathway. 展开更多
关键词 porous organic polymers click reaction heterogeneous catalysis PALLADIUM nanoparticles
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Polystyrene-based blend nanorods with gradient composition distribution 被引量:2
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作者 WU Hui SU ZhaoHui +1 位作者 TERAYAMA Yuki TAKAHARA Atsushi 《Science China Chemistry》 SCIE EI CAS 2012年第5期726-734,共9页
The polystyrene-based polymer blends, partially miscible poly(bisphenol A carbonate)/polystyrene (PC/PS) and completely miscible poly(2,6-dimethylphenylene oxide)/polystyrene (PPO/PS), in nanorods with gradient compos... The polystyrene-based polymer blends, partially miscible poly(bisphenol A carbonate)/polystyrene (PC/PS) and completely miscible poly(2,6-dimethylphenylene oxide)/polystyrene (PPO/PS), in nanorods with gradient composition distribution were discussed. The polymer blend nanorods were prepared by infiltrating the polymer blends into nanopores of anodic aluminum oxide (AAO) templates via capillary action. Their morphology was investigated by micro-Fourier transform infrared spectroscopy (micro-FTIR) and nano-thermal analysis (nano-TA) with spatial resolution. The composition gradient of polymer blends in the nanopores is governed by the difference of viscosity and miscibility between the two polymers in the blends and the pore diameter. The capillary wetting of porous AAO templates by polymer blends offers a unique method to fabricate functional nanostructured materials with gradient composition distribution for the potential application to nanodevices. 展开更多
关键词 NANORODS gradient composition distribution polymer blends anodic aluminum oxide micro-FTIR nano-TA
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