CX_2(NO_2)_2(X=H,F,C1)分子旋转势和构型稳定性的ab initio研究

本文用ab initio计算方法,采用STO-3G基组,对二硝基卤代甲烷CH_2(NO_2)_3(1),CF_2(NO_2)_2(2);CCl_2(NO_2)_2(3)等分子作了单点计算,研究其旋转势能.全构型优化研究了五个具有对称性构型的结构和稳定性,并作了理论分析和探讨.     

Lanthanide Complexes for Oligomerization of Phenyl Isocyanate

IntroductionThestudyonthereactivitiesoflanthanidecomplexesto wardisocyanateshasattractedmuchattention .Ithasbeenre portedthatlanthanidealkoxides,1anddivalentdiaza pentadi enyllanthanidecomplexes2 canbeusedasthesinglecompo nentinitiatorsforisocyanatespolymerization .Recentlyourre searchgrouphasalsofoundthatlanthanoceneamide ,3diva lentaryloxideofsamarium4 ,5anddivalentsamarocene6 areallactivefortheoligomerizationofphenylisocyanate,andtheactivespeciesforthesethreesystemswereallsuccessfullyisolat…     

Polystyrene—supported Benzyl Selenide：An Effcient Reagent for Highly Stereocontrolled Synthesis of Substituted Olefins

Polystryene-supported benzly selenide has been prepared.This novel reagent was treated with LDA to produce a selenium stabilized carbanion,which reacted with alkyl halide,followed by selenoxide syn-elimination,to give substituted olefins stereospecificly.     

亚细胞器诱导的2,4,6-三硝基甲苯阴离子自由基的ESR研究

本文在无氧条件下利用ESR分别观察了肝脏和晶状体的微粒体及线粒体酶在NADPH存在下还原三硝基甲苯(TNT)的过程,检测到参数为g=2.0048±0.0005,A_对位~N=1.215mT,A~N=0.800±0.010mT,A~H=0.122±0.0206mT的自由基信号,并通过电子计算机对ESR谱的模拟证明该自由基信号为TNT硝基阴离子自由基,根据其超精细分裂常数认为,其不配对电子的电子云密度主要分布在对位硝基上。     

N-(2-氟苯甲酰基)-N''''4-甲基苯基硫脲的结构和构型研究

合成了未见报道的N-(2-氟苯甲酰基)-N′-4-甲基苯基硫脲(FBTT),并测定了其晶体结构.晶体属三斜晶系,空间群P1,a=0.8413(5)nm,b=0.9532(5)nm,c=0.9927(6)nm,α=66.24(2)°,β=85.40(2)°,γ=72.27(2)°,V=0.693.2(7)nm3,Z=2.利用量子化学密度泛函理论,以步长为30°旋转扭角θ[N(2)-C(14)-N(1)-H(12)]得势能曲线.优化的最稳定的构型与得到的晶体结构一致.讨论了分子的构型,估算了氢键的键能.     

锡(Ⅳ)-偶氮邻苯二酚苯基荧光酮-吐温-80体系分光光度法测定岩石中微量锡

pH值在7.0-8.5的范围内，锡与偶氮邻苯二酚苯基荧光酮、吐温－80形成络合物，其最大吸收峰556nm，摩尔吸光系数2.9×10^5L·mol^-1·cm^-1，锡的含量在0－6μg/25mL范围内遵守比耳定律，本方法对干扰离子的影响和消除进行了研究，本方法已被用于岩石样中锡的测定，结果满意。     

High—Efficiency Organic Double—Quantum—Well Light—Emitting Devices Using 5,6,11,12—Tetraphenylnaphthacene Sub—monolayer as Potential Well

The double-quantum-well organic light-emitting devices of indium-tin-oxide (ITO)/NPB (50nm)/rubrene (0.05nm)/NPB (4nm)/rubrene (0.05nm)/Alq3 (50nm)/LiF (0.5nm)/Al were fabricated, in which N,N-bis-(1-naphthyl)-N,N‘-diphenyl-1,1‘-biphenyl-4,4‘‘‘‘‘‘‘‘-diamine (NPB) is used as a barrier potential or hole transport layer, tris (8-hydroxyquinoline) aluminium (Alq3) used as electron transport layer, and 5,6,11,12-tetraphenylnaphthacene (rubrene) as a potential well and emitter. The brightness can reach 18610cd/m^2 at 13V. The maximum electroluminescent efficiency of the device was 6.61cd/A at 7V, which was higher than that of common dope-type devices. In addition, the electroluminescence efficiency is relatively independent of the drive voltage in the range from 5 to 13V.     

激发态分子内质子转移分子2－（2′－羟基苯基）间氮杂氧茚“染料”激光特性的实验和理论研究

报道了以Ｎ２激光为泵浦光源，获得激发态分子内质子转移（ＥＳＩＰＴ）分子ＨＢＯ的激光输出现象。其激光转换效率约为１７％，调谐范围为４９５～５４０ｎｍ，最强的输出波长在５１０ｎｍ。以ＨＢＯ的激发态分子内质子转移的光物理和光化学过程为基础，建立了ＨＢＯ产生激光的动态模型，数值模拟了在宽带和窄带情况下激光输出的光谱特性和时间特性，理论计算值与实验观测值很好相符，同时证实了激发态分子内质子转移分子的激光脉冲宽度依赖于激发态分子内质子转移分子的酮式异构体的基态Ｓ′０的寿命