Studies on the Oxazaborolidine-catalyzed Enantioselective Reduction of 3-Morpholin-4-yl-1-phenyl-1-propanone with Density Functional Theory

Density functional theory (DFT) has been applied to study the enantioselective reduction of 3-morpholin-4-yl-l-phenyl-l-propanone with borane catalyzed by (S)-4-benzyl-5,5-diphenyl-l,3,2-oxazaborolidine at the B3LYP/6-31G* level. All molecular species involved in the four reaction steps have been fully optimized and the structural parameters are provided, and the micro process of reaction was also investigated. The catalyst-alkoxyborane adduct formed in step Ⅲ exhibits a B-O-B-N tetra-atomic ring. Reaction coordination calculations show that BH3 can react with 3-morpholin-4-yl-l-phenyl-l-propanone spontaneously, resulting in the need of 2 tool BH3 in the reaction.     

Crystal Structure and Fluorescent Property of a 2D Coordination Polymer： [Eu（PCPA）3（H2O）]n

1 INTRODUCTION The synthesis of organic-inorganic hybrid open framework materials based on transition metals has become widespread over the past decade[1～3]. In contrast to transition-metal complexes, lanthanide complexes are much less studied. Owing to large radii, high coordination numbers, special fluore- scence and magnetic properties of lanthanides, lan- thanide coordination polymers have attracted con- siderable interest[4]. Different ligands, such as the N- and O-donor ligands, h…     

Crystal Structure of a Novel Complex Na_4[Y(PDC)_2(BTC)]·5H_2O with One-Dimensional Helical Network Structure (H2PDC = 2,6-Pyridinedicarboxylic acid)( H_3BTC = 1,3,5-Benzenetricarboxylic acid )

1 INTRODUCTION The assembly of coordination networks is a field of increasing interest[1~4]. Research along this line is induced by the idea that coordination networks have potential technological applications such as optoele- ctronic devices and microporous materials for shape and size separation and catalysis[5~7]. In this paper, there has been current interest in using polycarboxy- late as anion linking groups to support stable poly- meric coordination open frameworks with transition m…     

Theoretical Study on Photoisomerization of 2-Methylfuran to 3-Methylfuran

1 INTRODUCTION 2-Methylfuran belongs to the basic heteroaromatic compounds relevant to many fields of modern che- mistry, ranging from the study of natural products and biologically active substances to the develop- ment of building blocks for organic synthesis and conducting polymers[1]. Since the photochemistry ofR-furan was gradually recognized in 1960s[2～7], lots of interest has been aroused. Herein we only study one branch of photoche- mistry of R-furan: the isomerization of 2-methy…     

Synthesis and Crystal Structure of a Novel Heptanuclear Ruthenium- and Sodium-containing Polyoxomolybdate [{Na(H_2O)_3}_2{Ru(dmso)_3}_2(MoO_4)_3]·_3H_2O

1 INTRODUCTION Polyoxomolybdates have been of great interest due to their unique structural varieties, associated multitude of properties and applications as catalysis, medicine and material[1, 2]. One of the most impor- tant aspects is the synthesis and investigation of the materials on polyoxomolybdates containing organo- metallic groups[3～5]. Such materials can provide molecular models for heterogeneous catalysis and display cooperative effects or bifunctional catalytic activity[6]. O…     

Synthesis and Crystal Structure of 3-（2-Hydroxy-phenyl）-5-（2-methylphenyl）-6-thoxycarbonyl-cyclohexen-2-one

1 INTRODUCTION The molecular assembly of one- or multi-dimen-sional aggregation by hydrogen bonds is now an im-portant subject of supramolecular chemistry and crys-tal engineering[1, . Supramolecular structures formed 2]via intermolecular hydrogen bonds X–H…X or C–H…X (X = O, Cl, N, et al.) are very common inorganic compounds[3~12], and they generally possessdifferent properties due to these hydrogen bonds. Concerning about the spectra of benzene-contai-ning…     

UV-Vis Spectrum and the Third-order Nonlinear Optical Properties of the Chiral Camphorderived β-diketonate Platinum Complexes

UV-Vis spectrum and the third-order nonlinear optical properties of the chiral camphor-derived β-diketonate have been studied at the B3LYP/6-31G* level. The results showed that the introduction of electron-drawing group-CF3 and-C3F7 on β-diketonate made the strongest absorption peak red-shift and the lowest energy absorption blue-shied. Introduction of-OC2H5 on the benzene or pyridine ring made the lowest energy absorption blue-shift. When the-C2H3 was introduced on the benzene or pyridine ring, the lowest energy absorption was red-shifted. Introduction of electron-donating group on β-diketonate can enlarge their nonlinear optical properties. On the contrary, the introduction of electron-drawing group dropped it down.     

Synthesis and Crystal Structure of 18-Tungstotetranickel(II) diphosphate Na_(10){(PW_9O_(34))_2Ni_4(H_2O)_2}·26H_2O

1 INTRODUCTIONThe inorganic chemistry concentrating on polyoxometallates, is in a position to connect elementary building blocks and their derivatives in different ways, enabling people to synthesize a large variety of remarkable substances, especially those in the "nanoworld". Of particular importance is the anionic-type which has {MOx}-type building-block units, where M stands for the d block elements in high oxidation states.[1] In 1973 Weakley, Evans and Showell isolated[2] K10P2W1…     

Chiral Phosphine Ligands Derived fro m Sugars .14 . Crystal Structure of Diphenyl( m ethyl4’,6’-O-benzylidene-3’-deoxy-α- D-altropyranoside-3-)phosphine Oxide

１　ＩＮＴＲＯＤＵＣＴＩＯＮＣｈｉｒａｌｐｈｏｓｐｈｉｎｅｓａｒｅｕｓｅｆｕｌｌｉｇａｎｄｓｉｎｅｎａｎｔｉｏｓｅｌｅｃｔｉｖｅｃａｔａｌｙｓｉｓｗｉｔｈｔｒａｎｓｉｔｉｏｎｍｅｔａｌｃｏｍｐｌｅｘｅｓ〔１〕，ｓｏｍｅｏｆｔｈｅｍｄｅｒｉｖｅｄｆｒｏｍｓｕｇａｒｓａｒｅａｌｓｏｏｆｐｏｔｅｎｔｉａｌａｐｐｌｉｃａｔｉｏｎｓｉｎｂｉｐｈａｓｉｃｃａｔａｌｙｓｉｓ〔２〕ａｎｄｍｅｄｉｃｉｎｅ〔３〕．Ｂｙｔｈｅｎｕｃｌｅｏｐｈｉｌｉｃｒｅｐｌａｃｅｍｅｎｔｒｅａｃｔｉｏｎ，ｉｔｉｓｄｉｆｆｉｃｕｌ…     

Synthesis and Crystal Structure of Chiral Spiro{1-bromo-4-hydroxy-5-N-cyclohexyl-butyrolactam-6-oxo-dirings[3.1.0]hexane-2,3′-(4′-diphenylcarbinol-5′-menthyloxy-butyrolatone)}

A novel compound of chiral spiro{1-bromo-4-hydroxy-5-N-cyclohexyl-butyro-lactam-6-oxo-dirings3.1.0hexane-2,3′-(4′-diphenylcarbinol-5′-menthyloxy-butyrolatone)} was synthesized via tandem nucleophilic substitution reaction under mild conditions=and its structure was determined by IR =1H NMR=elemental analysis and X-ray diffraction.The crystal structure of this compound is of monoclinic system=space group P21 with a=9.7356(9)=b=12.2760(12)=c=14.9577(14)=β=101.0300(10)°=Mr=680.66=Z=2=V=1754.6(3)3=Dc=1.288 g/cm3=μ(MoKα)=1.216 mm-1=F(000)=716=the final R=0.0434 and wR=0.0996.