Crystal Structure, Energy Band and Optical Properties of Phosphate In（PO3）3

1 INTRODUCTION stand the chemical bonding properties and electronic origins of optical transition for solid In(PO3)3, the During the past decades, many indium phosphates crystal energy band and optical response functions have been reported and researched on their conduc- are also calculated. tivity anisotropy, band structure and optical proper- ties[1, . However, to our current knowledge, the com- 2] 2 EXPERIMENTALAND pounds containing alkaline-earth metals are rarely COMPUTATIO…     

Structure of BaGd2（MoO4）4 Crystal

The title compound belongs to monoclinic,space group C2/c with a=5.2694(1),b=12.6659(4),c=19.4108(2) ,β=91.504(2)°,V=1295.06(5) 3,Z=4 and Dc=5.599 g/cm3. The structure of BaGd2(MoO4)4 contains a MoO4 tetrahedron,a distorted GdO8 polyhedron,and Ba2+ ions in a tenfold coordination. The GdO8 polyhedra are linked together through edge-sharing to give a two-dimensional Gd layer. The MoO4 tetrahedra connected to the Gd atoms are capped up and down the Gd layer through common oxygen apices,thus forming a new Gd-Mo layer. Finally,the Gd-Mo layers are held together through bridging BaO10 polyhedra to form a three-dimensional framework. Since the Ba-μ3-O bond has a large average distance of 2.888 ,this structural characteristic will result in a cleavage along the (001) plane.     

Synthesis and Crystal Structure of N-Phenylbis（ferrocenecarboxyl）imide

The ferrocenyl compound,N-phenylbis(ferrocenecarboxyl)imide (C28H23NO2Fe2,Mr=517.17),was synthesized and structurally characterized by means of X-ray single-crystal dif-fraction. It crystallizes in monoclinic,space group C2/c with a=21.374(14),b=10.430(7),c= 10.741(7) ,β=114.184(8)°,V=2184(2) 3,Z=4,Dc=1.573 g/cm3,F(000)=1064,μ(MoKα)= 1.355 mm–1,T=291(2) K,the final R=0.0548 and wR=0.1437 for 1524 observed reflections with I > 2σ(I). In this compound,the nitrogen atom links two ferrocenyl groups and one phenyl group forming a novel imido derivative.     

Synthesis and Crystal Structure of (E)-4-(Benzyloxy)-2-(cinnamoyloxy)-N,N,N-trimethyl-4-oxobutan-1-aminium Chloride as a Double-prodrug

A novel hydrochloride quaternary ammonium salt (E)-4-(benzyloxy)-2-(cinnamo- yloxy)-N,N,N-trimethyl-4-oxobutan-1-aminium chloride (C23H29NO4Cl2, Mr = 454.37) has been synthesized via the sequence of acetylation and esterification by using L-carnitine (L-4-N-trimethy- lammonium-3-hydroxybutyric acid, LC) and cinnamic acid as the starting materials, and its crystal structure was determined by single-crystal X-ray diffraction method. The crystal belongs to monoclinic, space group P212121 with a = 10.1670(4), b = 10.4488(4), c = 22.9795(11) ?, V = 2441.18(18) ?3, Z = 4, Dc = 1.236 g/cm3, μ(MoKα) = 0.293 mm?1, F(000) = 960, Flack factor = –0.01(11), the final R = 0.0489 and wR = 0.1550 for 3350 observed reflections (I > 2σ(I)) and R = 0.0953 for all 5648 unique reflections. The crystal structure involves a conjugated system which shows a reverse olefin structure.     

Synthesis and Crystal Structure of 4-Phenyl-5-(1''''t-butyl-5''''-methyl-4''''-pyrazolyl)-1,2,4-triazol-3-thione

COOEtCOCH3(CH3)2NNHNH2NNCH3OOEtNH2NH2NNCH3ONHNH2PhNCSNNCH3ONHNHCNHSOH-NNCH3NNHNPhS12345 1 INTRODUCTION A large number of 1,2,4-triazole derivatives have been synthesized in recent years[1～4]. Many of them are reported to exhibit broad spectrum biologi-…     

Synthesis and Crystal Structure of (L)_2W(CO)_4·CH_3COCH_3 (L=1-Phenacylimidazole)

1 INTRODUCTION Due to their variability in binding modes, five- membered heterocyclic ligands such as pyrazole[1] and 1,2,4-triazole[2] have been drawn much attention. Consequently, there are numerous reports on their derivatives. Imidazoles resemble pyrazoles, and they are isomeric five-membered heterocyclic molecules containing two nitrogen atoms. Furthermore, imida- zole is also a ring component of adenine and purine, one of the most versatile binding sites in biological systems, so th…     

Synthesis and Structure of a New Bicadmium （Ⅱ） Complex with Macrocyclic Hexaaza Bearing Hydroxyethyl Pendants

1 INTRODUCTION The cadmium(??) complexes have been exten-sively studied because of their potentially usefulproperties, such as toxicity research[1], catalysis[2],magnetism[3] and nonlinear optics[4]. A lot of studieson binuclear cadmium(??) pendant-ar…     

萘胺衍生物的光电特性

本文通过真空蒸镀的方法，制备了以二(1-萘基){4-[2-(3-二腈基亚甲基-5,5-二甲基-1-环己烯基)乙烯基]苯基}胺（DNP-2CN）作为电子给体，富勒烯（C60）作为电子受体的有机光电池器件，并引入10 nm厚度的三（8-羟基喹啉）铝（Alq3）作为缓冲层。在模拟太阳光（AM1.5, 75 mW·cm-2）下，基于DNP-2CN制备的太阳能电池的开路电压为370 mV，短路电流密度为0.61 mA·cm-2,光电转换效率为0.09%。     

Isolation and Crystal Structure of Trans-2,2'''',4,4''''-tetramethyl-6,6''''-dinitro Azobenzene

1 INTRODUCTION The aconitum plants produce various diterpene and norditerpene alkaloids[1, 2]. Up to now more than 450 diterpenoid and norditerpenoid alkaloids have been isolated from the roots of this genus[3]. Sub- sequent studies on the flower of the same subspecies were directed to the other secondary metabolites such as flavonoids[4, 5]. The flavonoidic composi- tions of several oriental species of A. plants have been reported[6～8]. A. sungpanense hand. Mazz., a very highly poi- s…     

Synthesis and Crystal Structure of 7-Nitro-5-sulfo-napthalene-1,4-dicarboxylate Acid

1 INTRODUCTION Napthalene-1,4-dicarboxylate acid (1,4-NDC) has rigidity and stability because of the aryl ring and flexibility due to the carboxyl group, so it can be designed to assemble many novel microporous me- tal-organic coordinate polymer materials (MOCP) with transition metal[1～5]. In order to design and syn- thesize MOCP with specific framework structure for potential applications as functional materials, the ligand was decorated by bringing more substitutes to the aryl ring[…