Hydrogen Bonding Interaction between N-methylformamide and Alcohols

The hydrogen bonding interactions between N-methylformamide and primary,secondary,and tertiary alcohols have been studied using the FTIR spectroscopic method.The most likely association complex between alcohol and N-methylformamide is the 1∶1 stoichiometric complex formed between the hydroxyl group of alcohol and the carbonyl group of N-methylformamide.The formation constant of the 1∶1 complexes has been calculated using the Nash method.It appears that the primary alcohols have larger formation constant compared with the secondary and tertiary alcohols.The results showed that the proton-donating ability of the alcohols decreased in the order:primary>secondary>tertiary,and that the association constant increased with the increase in carbon chain of the alkyl group of alcohols.

Petroleum geological framework and hydrocarbon potential in the Yellow Sea

Sedimentary basins in the Yellow Sea can be grouped tectonically into the North Yellow Sea Basin (NYSB), the northern basin of the South Yellow Sea (SYSNB) and the southern basin of the South Yellow Sea (SYSSB). The NYSB is connected to Anju Basin to the east. The SYSSB extends to Subei Basin to the west. The acoustic basement of basins in the North Yellow Sea and South Yellow Sea is disparate, having different stratigraphic evolution and oil accumulation features, even though they have been under the same stress regime since the Late Triassic. The acoustic basement of the NYSB features China-Korea Platform crystalline rocks, whereas those in the SYSNB and SYSSB are of the Paleozoic Yangtze Platform sedimentary layers or metamorphic rocks. Since the Late Mesozoic terrestrial strata in the eastern of the NYSB (West Korea Bay Basin) were discovered having industrial hydrocarbon accumulation, the oil potential in the Mesozoic strata in the west depression of the basin could be promising, although the petroleum exploration in the South Yellow Sea has made no break-through yet. New deep reflection data and several drilling wells have indicated the source rock of the Mesozoic in the basins of South Yellow Sea, and the Paleozoic platform marine facies in the SYSSB and Central Rise could be the other hosts of oil or natural gas. The Mesozoic hydrocarbon could be found in the Mesozoic of the foredeep basin in the SYSNB that bears potential hydrocarbon in thick Cretaceous strata, and so does the SYSSB where the same petroleum system exists to that of oil-bearing Subei Basin.

Hydrodeoxygenation of Phenolic Model Compounds over MoS2 Catalysts with Different Structures

Several MoS2 catalysts of different structure, prepared by in situ decomposition of ammonium heptamolybdate （AHM） and molybdenum naphthenate （MoNaph）, and by MoS2 exfoliation （TDM）, were characterized by BET, X-ray diffraction （XRD）, Energy Dispersive X-ray （EDX） and transmission electron microscopy （TEM）. The analysis showed that MoS2 structure was dependant upon the preparation procedure. The activity of the catalysts was determined by measuring the hydrodeoxygenation （HDO） of phenol, 4-methylphenol and 4-methoxyphenol using a batch autoclave reactor operated at 2.8 MPa of hydrogen and temperatures ranging from 320-370℃. By comparing the conversion, the reactivity order of the catalysts was： AHM〉TDM-D〉MoNaph〉thermal〉MoS2 powder〉 TDM-W. Also, the effect of reaction temperature on the HDO conversion was explained in terms of equilibrium of reversible reaction kinetics. The main products of the HDO for phenolic compounds were identified by gas chromatography/mass spectrometry （GC/MS）. The results showed that the product distribution and the HDO selectivity were correlated with the reaction temperature. Two parallel reaction routes, direct hydrogenolysis and combined hydrogenation-hydrogenolysis, were confirmed by the analysis of the product distribution. High temperature favored hydrogenolysis over hydrogenation for HDO of phenol and 4-methoxyphenol, whereas for 4-methylphenol the reverse was true.

Synthesis and Crystal Structure of a Three-dimensional Manganese(Ⅱ)Complex Constructed via Covalent and Hydrogen Bonds

The assembly of 1,4-benzenedicarboxylic acid (H2bdc), 4,4?bipyridine (4,4?bipy), trimethyltin chloride and MnBr24H2O in hydrothermal conditions gave rise to a hydrogen-bonded three-dimensional complex {[Mn(4,4?bipy)4H2O](bdc)}n which has been characterized by single- crystal X-ray diffraction. The complex crystallizes in the monoclinic system, space group P2/n with a = 7.0001(2), b = 11.5540(3), c = 11.4192(1) ? = 101.754(2)? V = 904.21(4) 3, Z = 2, C18H20MnN2O8, Mr = 447.30, Dc = 1.643 g/cm3, F(000) = 462 and m(MoK? = 0.783 mm-1. The final R and wR are 0.0499 and 0.1301, respectively for 1335 observed reflections with I ≥ 2(I). The Mn (Ⅱ) is six-coordinated in a distorted octahedral geometry. 4,4?Bipyridine in a m-bridge mode links [Mn(H2O)4]2+ into a linear cation chain. bdc acts as a counter anion and links the linear chains into a three-dimensional structure through hydrogen bonds.

Syntheses and Crystal Structures of Molybdenum-Sulfur Clusters Mo_3S_4 (dtp)_3(o-CH_3OC_6H_4COO)(Py) and Mo_3S(dtp)_3(p-HOC_6H_4COO)(DMF)·EtOH

The title compounds Mo3S4(dtp)3(o-CH3OC6H4COO)(Py) 1 and Mo3S(dtp)3(p-HOC6H4COO)(DMF)稥tOH 2 (dtp = diethyldithiophosphate) were synthesized by thereactions of Mo3S4(dtp)4(CH3CN) and Mo3S4(dtp)3(CH2ClCOO)(Py) with o-methoxylbenzoic acid and p-hydroxybenzoic acid, respectively. Their crystal structures were determined by X-ray diffraction analysis. The crystal data for compound 1: Mo3S10P3C25H42O9N, monoclinic P21/n, Mr = 1201.93, Z = 4, a = 14.164(1), b = 23.065(2), c = 14.732(1) ? = 109.677(1) ? V = 4532(1) ?, D= 1.762 gcm-3, = 1.428 mm-1, F (000) = 2408, R = 0.0739, wR = 0.1528 for 3552 observed reflections (I > 2); and for compound 2: Mo3S10P3C24H48O11N, triclinic P ? Mr = 1227.96, Z = 2, = 10.2098(3), b = 14.3333(4), c = 18.1711(5) ? = 94.694(1), = 102.166(1), = 110.665(1) , V = 2396.5(1)3, Dc = 1.638 gcm-3, = 1.350mm-1, F (000) = 1184, R = 0.0445, wR = 0.1281 for 6597 observed reflections (I > 2). Intermolecular S…S interactions are observed between the molecules of compound 1 while intramolecular O…HC and intermolecular S…HC hydrogen bondings are found in the crystal packing diagram of compound 2.

Synthesis and Crystal Structure of Copper (Ⅱ) Compound with 3,3'-Azobispyridine Ligand [Cu(NO_3)_2(H_2O)_2(3,3'azpy)_2]

The title complex [Cu(NO3)2(H2O)2(3,3-azpy)2] (3,3?azpy = 3,3?azobispyridine) has been synthesized and characterized, and its crystal belongs to the triclinic system, space group P with the following crystallographic parameters: a = 7.4161(2), b = 8.1754(3), c = 10.7545(4) ? a = 92.958(2), b = 109.978(1), g = 93.369(2)? V = 609.96(4) ?, C20H20N10CuO8, Mr = 592.00, Dc = 1.612 g/cm3, m(MoKa) = 0.964 mm-1, F(000) = 303, Z = 1, the final R = 0.0494 and wR = 0.1269 for 1945 observed reflections (I > 2s(I)). X-ray analysis reveals that the Cu atom adopts a distorted octahedral (4 + 2) coordination. The four closer donor atoms include two N atoms of 3,3?azpy and two O atoms of the coordination aqua with the CuN and CuO distances of 2.014(3) and 1.974(3) ? respectively. Two longer out-of-plane CuO bonds (2.450(3) ? from nitrate complete the strongly distorted octahedral coordination of the Cu atom. Hydrogen bonds are formed through H atoms of each coordination aqua with the remaining N atoms of 3,3?azpy and O atoms of nitrate. A two-dimensional network is constructed by hydrogen bonds and p-p interactions.

Synthesis of Bisphenols Carrying Long Hydrocarbon Side Chains

Bisphenols containing long aliphatic hydrocarbon side chains were synthesized by the condensation of phenol with aldehyde or ketone in the presence of heteropolyacid. Their structures were characterized by IR, 1H NMR, 13C NMR and element analysis. The experiment results show that when heteropolyacid was used as a catalyst, these bisphenols were obtained in high selectivity and high yields.

Synthesis and Crystal Structure of Fe(aapo)_2Cl_3(aapo=2-Acetylamino Pyridine N-Oxide)

The complex Fe(aapo)2Cl3 with chemical formula C14H16Cl3FeN4O4 was obtained by the reaction of FeCl36H2O with apoHCl (apo = 2璦mino pyridine N璷xide) in acetonitrile. The result shows that CH3CN has been hydrolysised with the water from FeCl36H2O dissolving, and then the hydrolysised product condenses with apo to give aapo. A single-crystal X璻ay study of Fe(aapo)2Cl3 shows it belongs to the monoclinic system, space group C2/c with a = 15.873(3), b = 10.322(2), c = 11.987(2) ? b = 106.35(1), V = 1884.5(6) 3, Z = 4, Mr = 466.51, Dc = 1.644 g/cm3, m(MoKa) = 1.253 mm-1, F(000) = 948, R = 0.0377 and wR = 0.0749 for 1262 observed reflections with I > 2(I). Fe (Ⅲ) is coordinated by a trigonal bipyramidal geometry with three chlorine atoms lying on the equatorial plane and two oxygen atoms connected with the nitrogen atoms of pyridine rings occupying the axial positions, while the iron and Cl(1) atoms lie on the crystallographic 2-fold axis. The dihedral angle of two pyridine rings is 71.74(9). There exist N(2)H(2)…O(1)?hydrogen bonds in the crystal structure.

Synthesis and Characterization of a Two-dimensional Cadmium(II) Compound Involving Covalent and Hydrogen Bonds

A two-dimensional hydrogen-bonded cadmium(II) compound [Cd(dapm)2- (CH3COO)2(H2O)2] (dapm = diaminodiphenylmethane) has been synthesized and characterized by single-crystal X-ray diffraction analysis. It crystallizes in monoclinic, space group C2/c with a = 27.572(3), b = 5.5064(5), c = 23.310(2) , = 124.785(1)o, C15H19Cdo.5ON2O3, Mr =331.52, V = 2906.6(5) ?, Z = 4, Dc = 1.515 g/cm3, F(000) = 1368 and = 0.801 mm-1. The final R = 0.0403 and wR = 0.1014 for 1795 observed reflections with I≥4(I). The centrosymmetric Cd(II) is six- coordinated in a distorted octahedral geometry, and the dapm in a trans mode acts as a monoden- tate ligand. The intermolecular hydrogen bonds among coordinated aqua molecules with coordi- nated acetate oxygen atoms and uncoordinated dapm nitrogen atoms form a two-dimensional supramolecular framework.

Tectonic evolution of the Changling fault basin and its relationship to oil and gas accumulation

The Changling fault depression passed through three stages of evolution: a period of faulting, a period of subsidence, and an inversion period. The fault lifted the whole area and the formation was eroded during the late Yingcheng formation, the late Nenjiang formation, and the late Mingshui formation. The denudation quantity of eight wells located in the study area is estimated by the interval transit time method and by the formation trend extension method using seismic and drilling data. Inversion back stripping technology with de-compaction correction was used to restore the original sedimentary thickness step by step and to recover the burial history at a single well. Two profiles were selected for the recovery and study of the tectonic evolution. The study confirmed that the primary major gas bearing structure formed due to thermal shrinkage lifting during the late Yingcheng formation. Successive development in a pattern during the late Mingshui formation led to the formation of the primary gas pool. Vertical differential uplift during the late Nenjiang formation formed the Fulongquan structure during the late Paleogene. At this same time a secondary gas pool formed. A large scale reverse developed late in the Mingshui formation that provided the impetus for formation of a secondary gas pool. It is thought that the migration and accumulation of oil and gas was controlled by lithologic character, fracture, and structure. The local uplift in the vicinity of the hydrocarbon recession is most conducive to the collection of hydrocarbon gas.

Synthesis and Crystal Structure of [Ni(C_5H_2N_2O_4)(2,2'bipy)(H_2O)_2]·H_2O

The crystal structure of [Ni(C5H2N2O4)(2, 2?bipy)(H2O)2]?H2O 1 has been determined by X-ray diffraction. Crystal data: triclinic system, space group P with a = 7.9424(3), b = 9.9417(3), c = 12.1867(3) ? a = 84.771(1), b = 77.375(2), g = 68.993(2)? C15H18N4O8Ni, Mr = 440.7, V = 876.16(5) 3, Z = 2, Dc = 1.672 g/cm3, F(000) = 456, m(MoKa) = 1.162 mm-1, the final R = 0.0464 and wR = 0.1055 for 3026 observed reflections with I > 2s(I). In the title compound, the nickel ion is coordinated by a nitrogen atom and an oxygen atom from the orotate ligand, two nitrogen atoms from 2, 2?bipy and two oxygen atoms from the coordinated water molecules in a distorted octahedral geometry. The presence of intermolecular hydrogen bonding and p-p stacking interaction of aromatic rings from 2, 2?bipy results in a 3D structure.

Syntheses and Structures of Two New Coordination Polymers:[Cu(C_(14)H_9O_4)(C_(14)H_(10)O_4)(C_(12)H_(12)N_2)_2] and [Ag(C_(14)H_9O_4)(C_(13)H_(14)N_2)]·0.5H_2O

Under hydrothermal conditions, two new ribbon-like structures, [Cu(C14H9O4)- (C14H10O4)(C12H12N2)2] 1 and [Ag(C14H9O4)(C13H14N2)]0.5H2O 2, were obtained. X-ray crystal analysis revealed that these structures were constructed by mixed ligands. The coordination polymer forms the basic architecture while the weak interactions extend the framework into a secondary structure. The whole structures of them are governed by collaboration of the strong and weak interactions. Compound 1 crystallizes in monoclinic, space group C2/c with a = 17.0485(3), b = 11.0558(3), c = 22.7623(4) ? ?= 102.465(1), V = 4189.2(2) 3, Z = 4, Mr = 915.44, Dc = 1.451 g/mL, F(000) = 1904 and m(MoKa) = 0.587 cm-1. The final R and wR are 0.0430 and 0.1022, respectively for 3037 observed reflections with I > 2s(I). Compound 2 crystallizes in monoclinic, space group P21/c with a = 11.5963(4), b = 11.7004(5), c = 17.1254(5) ? ?= 95.620(1), V = 2312.4(1) 3, Z = 4, Mr = 556.35, Dc = 1.598 g/mL, F(000) = 1132 and m(MoKa) = 0.912 cm-1. The final R and wR are 0.0431 and 0.1050, respectively for 2629 observed reflections with I > 2σ(I).

Crystal Structure of Binuclear Oxomolybdenum(V), [Fe(H_2O)_6][Mo_2O_4(EDTA)]·5H_2O

The reduction of an aqueous solution of sodium molybdate by iron powder at low pH value (～0.83), in the presence of ethylenediaminetetraacetate (EDTA) ligand, gives the title compound [Fe(H 2O) 6][Mo 2O 4(EDTA)]·5H 2O 1, which was characterized by elemental analysis, IR and X ray single crystal diffraction techniques. Compound 1 crystallizes in monoclinic system, space group P2 1/c, C 10 H 34 N 2FeMo 2O 23 , M r=798.12, a=8.781(1), b=14.081(1), c=21.353(1) , β= 92\^688(1)°, V = 2637.2(3) 3, Z = 4, D c = 2.010 g·cm -3 , μ = 1.579 mm -1 , F (000)=1608, the final R =0.0530 and wR =0.1271 for 3312 observed reflections. The binuclear oxomolybdenum(V) anion and the six coordinated Fe(II) cation are linked to infinite three dimensional network through several hydrogen bonds towards different directions between crystal waters, Fe(II) cation and Mo(V) anion.

Systematically structural identification of nitric compounds in crude oil with chemometric resolution

Aimed at the problem of classification of non-hydrocarbons of crude oil, the theoretical standpoint that the polarity of a compound depends on the whole structure and composition of molecule instead of a kind of heteroatom or its functional group was presented. A method was established for the systematically structural identification of nitric compounds in crude oil. The pre-fractionation of a crude oil sample into 7 fractions was performed by di- adsorption column chromatography with neutral aluminum oxide and silica gel. Subsequently, the individual components were obtained by using capillary column gas chromatography, and the types of compounds were detected by a mass spectrometer. In combination with a chemometric resolution, the compounds of fraction were further identified. This method can relieve the difficulty of classical analysis in identifying those species with very low contents or without being completely separated. The structures of 168 nitric compounds in a crude oil sample were determined by this method.

Synthesis and 2D H-bonded Cd(Ⅱ) Network Structure of [Cd(C_(10)H_(15)N_3)Cl_2]

The title complex [CdLCl2] 1 (C10H15CdCl2N3, Mr = 360.55) has been synthesized by the reaction of CdCl22.5H2O with the tridentate Schiff base L, N,N-dimethyl-N-pyridin-2-yl- methylene-1,2-diaminoethane, which is derived from the condensation reaction of pyridine-2- carboxaldehyde and N,N-dimethylethylenediamine. It crystallizes in the monoclinic system, space group C2/c with a = 25.054(13), b = 7.532(4), c = 16.119(8) ? b = 116.238(8)? V = 2728(2) ?, Z = 8, Dc = 1.756 g/cm3, m(MoKa) = 1.970 mm-1, F(000) = 1424, R = 0.0297 and wR = 0.0625. Crystal analyses reveal that the cadmium atom is coordinated by two chlorine atoms and three N atoms from the tridentate ligand in a distorted tetragonal pyramidal environment. Each complex molecule is connected with four surrounding ones to form 2D network by hydrogen bonds along the bc plane. The chlorine atoms act as acceptors and the carbon atoms of the tridentate Schiff base as donors with the CH…Cl distances in the range of 3.518～3.752 ?

Crystal Structure and Spectroscopic Studies of Diphenylcarbazide Acetonitrile Solvate,(PhNHNH)_2C=O·CH_3CN

The title compound (PhNHNH)2C=OCH3CN has been prepared and characterized by elemental analysis and IR spectrum studies. The single-crystal X-ray structure determination of the title compound was carried out. It crystallizes in the monoclinic system, space group P21/n with a = 5.7818(2), b = 15.320(1), c = 17.469(1) ? b = 97.476(1)? V = 1534.2(1) 3, Mr = 283.34 (C15H17N5O), Z = 4, Dc = 1.227 g/cm3 , F(000) = 600, ?= 0.082 mm-1, R = 0.0561 and wR = 0.1538. The total reflections were 8214 and the independent ones were 2624 (Rint = 0.0559), of which 1756 were observed with I > 2s(I). The torsion angles of the important groups (C(6)N(1) N(2)C(7) and C(7)N(3)N(4)C(8)) are 68.3(3) and 93.3(3), respectively. In the crystal lattice, the molecules form a network structure through hydrogen bonds. The crystal structure is stabilized by NH…N and NH…O hydrogen bonds. FT-IR spectra clearly show there exist acetonitrile molecules in the crystal lattice.

Rapid and accurate evaluation of the binding energies and the individual N H…O=C, N H…N, C H…O=C, and C H…N interaction energies for hydrogen-bonded peptide-base complexes

The binding energies of thirty-six hydrogen-bonded peptide-base complexes, including the peptide backbone-ase complexes and amino acid side chain-base complexes, are evaluated using the analytic potential energy function established in our lab recently and compared with those obtained from MP2, AMBER99, OPLSAA/L, and CHARMM27 calculations. The comparison indicates that the analytic potential energy function yields the binding energies for these complexes as reasonable as MP2 does, much better than the force fields do. The individual N H…O=C, N H…N, C H…O=C, and C H…N attractive interaction energies and C=O…O=C, N H…H N, C H…H N, and C H…H C repulsive interaction energies, which cannot be easily obtained from ab initio calculations, are calculated using the dipole-dipole interaction term of the analytic potential energy function. The individual N H…O=C, C H…O=C, C H…N attractive interactions are about 5.3±1.8, 1.2±0.4, and 0.8 kcal/mol, respectively, the individual N H … N could be as strong as about 8.1 kcal/mol or as weak as 1.0 kcal/mol, while the individual C=O…O=C, N H…H N, C H…H N, and C H…H C repulsive interactions are about 1.8±1.1, 1.7±0.6, 0.6±0.3, and 0.35±0.15 kcal/mol. These data are helpful for the rational design of new strategies for molecular recognition or supramolecular assemblies.