Studies in Nonlinear Optical Materials: Structure of Methyl 2-(4-Ethyl-5-methyl- 2-thioxo-2,3-dihydro-l,3-thiazol- 3-yl) propionate

CIoH15NO282, Mr=245"0, orthorhombic, P21212 ~, a = 6.639 (2), b = 8.205 (2), c = 22.528(6)A, V= I227.2(6)A 3, z=4, Dm= 1.315, Dx= 1.326gem -3, MoKa, 2=0.7107A, 12= 3.63 cm -1, F(000) = 520, T= 293 K, R = 0.037 for 1115 significant reflections. The second-harmonicgeneration (SHG) efficiency of this compound is only 1/10th of the urea standard. The observed low second-order nonlinear response may be attributed to the unfavourable packing of the molecules in the crystal lattice.

Synthesis and structure of mixed ligand isonitroso-β-ketoiminenickel(II) complexes. Crystal structure of (1-ethoxycarbonyl-2-npropylimino-1-propanoneoximato) (1-methoxycarbonyl-2-imino-1-propanoneoximato)nickel(II)

Mixed ligand complexes of the type Ni(R-AB)(AC') and Ni(R-AC)(AB') where AB/AC denote N-bonded isonitroso- [3-ketoimino ligands, AB'/AC' denote the corresponding Obonded ligands and R = Me, Et, n-Pr are synthesised and characterised. The complexes are neutral with square planar geometry around nickel(II). The bonding isomerism of the isonitroso group is discussed on the basis of i.r. and 1H n.m.r. studies. The crystal structure of the title complex, Ni(n-Pr-IEAI)(IMAI') has been determined from diffractometer data by Patterson and Fourier methods and refined by least squares to R = 0.088 for 2209 observed reflections. Unit cell constants are: a = 11.945(2), b = 22.436(7), c = 13.248(5) ~, [3 = 95.13(2) ~ The space group is P2Jc with Z = 8. Niekel(II) has a square planar coordination of two imine nitrogens, an isonitroso-nitrogen (from n-Pr-IEAI) and another isonitrosooxygen (from IMAI').

A high yield synthesis of (±)-5,8-dimethoxy-2-α-hydroxyethyl-3,4-dihydronaphthalene, a key intermediate in anthracyclinone synthesis

The dimethoxytetralol gives on Vilsmeier reaction the dihydronaphthaldehyde (yield,92%), which on Grignard reaction with MeMgI affords the title compound (yield,�100%), the reactions constituting a high yield synthesis of this important anthracyclinone intermediate.

Structure of 7-methyl-1(2)a,1(6)a,3(4)a-trihomocubane-1(6)a,3(4)a-dione,star-c12h12o2- a case of enantiomeric and rotational disorder

M r = 188.22, monoclinic, P21/n, a = 6.219 (2), b= 10.508 (2), c=7.339 (1)A, t= 107.64 (2) °, V= 457 ,/k 3, Z = 2, D m - - 1.360 (3), D x = 1.366 (2)Mgm -3, ~,(MoKa) = 0.7107/~, #= 0.053 mm -I, F(000) = 200, T= 293 K. Final R = 5.8% for 614 significant reflections. The molecule, which does not possess a centre of symmetry, occupies a crystallographic centre of symmetry because of the statistical enantiomeric and rotational disorder. Latticeenergy calculations, based on van der Waals attractive and repulsive potentials, clearly show minima at the observed disordered positions.

Assessment of internal quality attributes of mandarin fruit. 2. NIR calibration model robustness

The robustness of multivariate calibration models, based on near infrared spectroscopy, for the assessment of total soluble solids (TSS) and dry matter (DM) of intact mandarin fruit (Citrus reticulata cv. Imperial) was assessed. TSS calibration model performance was validated in terms of prediction of populations of fruit not in the original population (different harvest days from a single tree, different harvest localities, different harvest seasons). Of these, calibration performance was most affected by validation across seasons (signal to noise statistic on root mean squared error of prediction of 3.8, compared with 20 and 13 for locality and harvest day, respectively). Procedures for sample selection from the validation population for addition to the calibration population (‘model updating’) were considered for both TSS and DM models. Random selection from the validation group worked as well as more sophisticated selection procedures, with approximately 20 samples required. Models that were developed using samples at a range of temperatures were robust in validation for TSS and DM.

Stabilization of the Alleged 'Bishomoaromatic' Bicyclo[3.2.l]octa-2,6-dienyl Anion by Counterion Interactions and by Hyperconjugation

Hyperconjugation and inductive effects, rather than homoaromaticity, are responsible for the stabilization of the title anion in the gas phase; interaction of the double bond with the Li+ gegenion in the endo geometry contributes additionally in solution.

Synthesis, characterization and X-ray structure of hexahydrazinium diuranyl pentaoxalate dihydrate, (N2H5)6(UO2)2(C2O4)5·2H2O

A new hydrazinium uranyl oxalate complex (N2H5)6[(UO2)2(C2O4)5]·2H2O has been prepared and characterized by chemical analysis, infrared, visible spectra and TG-DTA. The single crystal X-ray structure of the complex shows the presence of discrete N2H5+ cations, water molecules and [(UO2)2(C2O4)5]6− anions. In the anion, the linear uranyl groups are coordinated by two chelating bidentate oxalates and one bridging oxalate which lies on the center of symmetry between the two uranyl groups. The coordination polyhedron around each uranium atom is approximately a pentagonal bipyramid.

Structure of 5-Bromo-2',3'-O-isopropylideneuridine, C12H15BrN206

Mr= 363.17, orthorhombic, P21212 ~, a= 5.251(4), b=14.962(5), c=19.112(5)A, U= 1501.41/k 3, Z=4, Dx=1.61Mgm -3, /t(CuKa)= 3.02 mm -1, 2(Cu Ka)= 1.5418/~, final R = 7.0% for 1091 reflections with Fo> 2e(Fo). The glycosidic torsion angle ZCN is 13"1 (12) °. The ribose has a C (3')-exo,C (4)-endo twist geometry. The dioxolane ring assumes an envelope conformation with 0(3') displaced by 0.453 (10)/k from the plane of the other four atoms. The conformation about the C(4')-C(5') bond is gauche-gauche. The structure is stabilized by two hydrogen bonds between screw-axis-related molecules. The crystal packing and the conformation of the molecule are very similar to those found in the structure of 2',3'-O-isopropylideneuridine which lacks the Br atom at the 5-position.

Structure of 2',3'-O-Isopropylidene-5'-O-tosyluridine, C19H22N 2Oas

M r = 438.45, trigonal, P32, a = b = 13.385 (4), c = 9.900 (5) A,, V = 1536.0 A 3, Z = 3, D x = 1.42, D m = 1.42 Mg m -3, 2(Cu Ka) = 1.5418 A,,g(CuKa) = .800mm -], T=290K, F(000)=690, R=6.0% for 1222 unique reflections with F o>_2o(Fo). This is the first 2',3'-O-isopropylidene pyrimidine nucleoside with the base in a syn orientation with respect to the ribose [Xcy= 116.0(7)°]. The ribose has a C(3')-endo conformation with the phase angle of pseudorotation P = 16.36 (2) °. The dioxolane ring assumes an envelope conformation with 0(2') displaced from the best four-atom plane by 0.50 (1) k. The crystal structure is possibly stabilized by a bifurcated hydrogen bond between N(3) and the 0(2) and 0(4) atoms of screw-related molecules.

Temperature dependence of 35Cl NQR in 2,6-dichloropyridine

Chlorine NQR in 2,6-dichloropyridine has been investigated in the temperature range 77 K to room temperature and a single resonance line has been observed throughout. Using this data, torsional frequencies of the molecule have been evaluated on the basis of both the Bayer theory and the modified Bayer theory incorporating Tatsuzaki correction.

Effect of inter-edge Coulomb interactions on transport through a point contact in nu=5/2 quantum Hall state

We study transport across a point contact separating two line junctions in a nu = 5/2 quantum Hall system. We analyze the effect of inter-edge Coulomb interactions between the chiral bosonic edge modes of the half-filled Landau level (assuming a Pfaffian wave function for the half-filled state) and of the two fully filled Landau levels. In the presence of inter-edge Coulomb interactions between all the six edges participating in the line junction, we show that the stable fixed point corresponds to a point contact that is neither fully opaque nor fully transparent. Remarkably, this fixed point represents a situation where the half-filled level is fully transmitting, while the two filled levels are completely backscattered; hence the fixed point Hall conductance is given by G(H) = 1/2e(2)/h. We predict the non-universal temperature power laws by which the system approaches the stable fixed point from the two unstable fixed points corresponding to the fully connected case (G(H) = 5/2e(2)/h) and the fully disconnected case (G(H) = 0).

Complexes Of Imidazoline-2-Thione And Its 1-Methyl Analogue With Cu(Ii), Zn(Ii), Cd(Ii) And Hg(Ii) Salts

The reaction of Cu(II), Zn(II), Cd(II) and Hg(II) chlorides and bromides with imidazoline-2-thione (IZT) and its N-methyl derivative (NMIZT) yields complexes of stoichiometry ML3X2 and ML2X (IZT) and its N-methyl derivative (NMIZT) yields complexes of stoichiometry ML3X2 and ML2X (where M=Cu(I)); copper(II) halides yield Cu(I) complexes. On the basis of infrared and 13C n.m.r.

1H NMR and a study of the anomalous temperature dependence of the 35Cl NQR frequencies in 2-chloro-3-pyridinol

A 35Cl NQR study of 2-chloro-3-pyridinol showed the presence of four NQR signals at 77 K. One of the lines showed a positive temperature coefficient of the NQR frequency. 1H NMR studies showed the presence of intramolecular hydrogen bonding, and the anomalous NQR temperature dependence has been explained in terms of Bayer and hydrogen bond effects. The room temperature x-ray structure and the low-temperature NQR data suggest the presence of a phase transition.

Short-term responses of leaf growth rate to water deficit scale up to whole-plant and crop levels: An integrated modelling approach in maize.

Physiological and genetic studies of leaf growth often focus on short-term responses, leaving a gap to whole-plant models that predict biomass accumulation, transpiration and yield at crop scale. To bridge this gap, we developed a model that combines an existing model of leaf 6 expansion in response to short-term environmental variations with a model coordinating the development of all leaves of a plant. The latter was based on: (1) rates of leaf initiation, appearance and end of elongation measured in field experiments; and (2) the hypothesis of an independence of the growth between leaves. The resulting whole-plant leaf model was integrated into the generic crop model APSIM which provided dynamic feedback of environmental conditions to the leaf model and allowed simulation of crop growth at canopy level. The model was tested in 12 field situations with contrasting temperature, evaporative demand and soil water status. In observed and simulated data, high evaporative demand reduced leaf area at the whole-plant level, and short water deficits affected only leaves developing during the stress, either visible or still hidden in the whorl. The model adequately simulated whole-plant profiles of leaf area with a single set of parameters that applied to the same hybrid in all experiments. It was also suitable to predict biomass accumulation and yield of a similar hybrid grown in different conditions. This model extends to field conditions existing knowledge of the environmental controls of leaf elongation, and can be used to simulate how their genetic controls flow through to yield.