A thermal molecular migration in the solid-state - structures of isomeric 5-amino-4-(2,6-dichlorophenyl)-1-(2-nitrophenyl)-1h-1,2,3-triazole (yellow form i) and 4-(2,6-dichlorophenyl)-5-(2-nitroanilino)-2h-1,2,3-triazole (red form-ii), c14h9cl2n5o2

Yellow form (I): Mr= 350.09, monoclinic, P2Jn, Z--4, a=9.525(1), b=14.762(1), c= 11.268(1),/t, fl= 107.82 (1) o , V= 1508.3 A 3 , Din(flotation in aqueous KI)= 1.539 (2), D x= 1.541 (2) g cm -3, #(Cu Ka, 2 = 1.5418 A) = 40.58 cm -~, F(000) = 712, T= 293 K, R = 8.8% for 2054 significant refections. Red form (II): Mr= 350.09, triclinic, Pi, Z=2, a=9.796(2), b= 10.750 (2), c= 7.421 (1)A, a= 95.29 (2), fl= 0108-2701/84/111901-05501.50 70.18 (1), y = 92-.76 (2) °, V= 731.9 A 3, Din(flotation in KI) = 1.585 (3), D x = 1.588 (3) g cm -3, ~t(Cu Ka, 2 = 1.5418/~) = 40.58 cm -1, F(000) = 356, T=293 K, R = 5.8% for 1866 significant reflections. There are no unusual bond distances or angles. The triazole and two phenyl rings are planar. On the basis of packing considerations the possibility of intermolecular interactions playing a role in the reactivity of the starting material is ruled out.

Relativistic particle models with separable interactions

We present relativistic, classical particle models that possess Poincaré invariance, invariant world lines, particle interaction, and separability.

Structure and interactions of aspirin-like drugs

A pre-requisite for the elucidation of the mechanism of action of aspirin-like drugs, which are believed to exert their pharmacological effects through the inhibition of prostaglandin biosynthesis, is an understanding of their molecular geometry, the non-covalent interactions they are likely to be involved in, and the geometrical and the electronic consequences of such interactions. This has been sought to be achieved through the x-ray analysis of these drug molecules and their crystalline complexes with other suitable molecules. The results obtained from such studies have been discussed in terms of specific typical examples. For instance, antipyrine can form metal and hydrogen-bonded complexes; phenylbutazone can form ionic complexes with basic molecules. Complex formation is accompanied by characteristic changes in the molecular geometry and the electronic structure in both the cases. The results obtained so far appear to indicate that the important common invariant structural features of the fenamates, deduced from crystal structures, are retained even when complexation takes place.

Structural studies of analgesics and their interactions .10. A hydrated 1-1 complex between niflumic acid and ethanolamine, c13h8f3n2o-2.c2h8no+.h2o.

Mr= 361.3, triclinic, P1, a = 6-239 (2), b=11.280(2), c=12-451(2)A, a=101.2 (1), B= 92.3 (1), 7=99.9(1)°, V=844.123 A3, Z=2, Dx= 1.42, D m = 1.42 (1) Mg m -3, n(Cu Ka) = 1.5418 ,A., g = 1-102 mm -1, F(000) = 376, T= 293 K. Final R = 0.064 for 2150 observed reflections. The niflumic acid anions consist essentially of three planar groupings, namely, two six-membered rings and a carboxylate group attached to one of them. The invariant common structural features observed in the crystal structures of fenamates, namely, the coplanarity of the carboxyl group and the six-membered ring bearing it, and the internal hydrogen bond between the carboxyl group and the imino N atom that bridges the two sixmembered rings, are retained in the complex. The amino N atom is gauche with respect to the terminal hydroxyl group in the ethanolamine cation. The complexation between the two molecules is achieved through ionic and hydrogen-bonded interactions involving the carboxylate group in niflumic acid.

Base-base interactions in nucleic acids containing A-T base pairs: Structure of poly[d(A-T)]

The Watson-Crick type of base pairing is considered to be mandatory for the formation of duplex DNA. However, conformational calculations carried out in our laboratory, have shown that some combinations of backbone torsion angles and sugar pucker lead to duplexes with Hoogsteen type of base pairing also. Here we present the results of energy calculations performed on A-T containing doublet sequences in the D-form with both Hoogsteen and Watson-Crick type of base pairing and the 3 viable models for the A-T containing polynucleotide duplex poly[d(A-T)].

Optically active gossypol as a circular dichroism probe of interactions with serum albumins

The (+)-enantiomer of the polyphenolic binaphthyl gossypol, has been shown to be a useful CD probe of interactions with human and bovine serum albumin. (+)-Gossypol binds to albumin with same affinity as recemic (±)-gossypol, as shown by fluorescence quenching, and also displaces bilirubin from its albumin binding site. The CD characteristics of bound gossypol are different in the case of the two proteins.

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.

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).

1-(2,4-Dichlorophenyl)-3-[4-(dimethylamino)-phenyl]prop-2-enone

In the title compound, C17H15Cl2NO, the dimethylaminophenyl group is close to coplanar with the central propenone group [dihedral angle =13.1 (1)degrees between the mean planes], while the dichlorophenyl group is twisted from the plane [dihedral angle = 64.0 (1)degrees].In the crystal, C-H center dot center dot center dot O and weak C-H center dot center dot center dot pi interactions are formed between molecules.

Non-bonded interactions in 2,2,4,4-tetramethyl-1,3-cyclobutanedithione and 2,2,4,4-tetramethyl-3-thio-1,3-cyclobutanedione

Electronic absorption and emission spectra as well as He(I) photoelectron spectra of 2,2,4,4-tetramethyl-,3-cyclobutanedithione and 2,2,4,4-tetramethyl-1-3-thio-1,3-cyclobutanedione have been interpreted on the basis of molecular orbital calculations. The results show that the non-bonded orbital of the dithione is split owing to through-bond interaction, the magnitude of splitting being 0.4 eV. The π* orbital of the dithione appears to be split by about 0.2 eV. Electronic absorption spectra show evidence for the existence of four n—π* transitions, arising out of the splitting of the orbitals referred to above, just as in the case of 2,2,4,4-tetramethyl-1,3-cyclobutanedione. Electronic and photoelectron spectra of the thio-dione show evidence for weak interaction between the C=S and C&.zdbnd;O groups, probably via π* orbitals. Infrared spectra of both the dithione and the thio-dione are consistent with the planar cyclobutane ring; the ring-puckering frequency responsible for non-bonded interactions is around 67 cm−1 in both the dithione and the thio-dione, the value not being very different from that in the dione. The 1,3-transannular distance is also similar in the three molecules.

Improved bounds on the radius and curvature of the K pi scalar form factor and implications to low-energy theorems

We obtain stringent bounds in the < r(2)>(K pi)(S)-c plane where these are the scalar radius and the curvature parameters of the scalar K pi form factor, respectively, using analyticity and dispersion relation constraints, the knowledge of the form factor from the well-known Callan-Treiman point m(K)(2)-m(pi)(2), as well as at m(pi)(2)-m(K)(2), which we call the second Callan-Treiman point. The central values of these parameters from a recent determination are accomodated in the allowed region provided the higher loop corrections to the value of th form factor at the second Callan-Treiman point reduce the one-loop result by about 3% with F-K/F-pi = 1.21. Such a variation in magnitude at the second Callan-Treiman point yields 0.12 fm(2) less than or similar to < r(2)>(K pi)(S) less than or similar to 0.21 fm(2) and 0.56 GeV-4 less than or similar to c less than or similar to 1.47 GeV-4 and a strong correlation between them. A smaller value of F-K/F-pi shifts both bounds to lower values.

New constraints on the pion EM form factor using Pi `(-Q(2))

We study the constraints arising on the expansion parameters c and d of the pion electromagnetic form factor from the inclusion of pure spacelike data and the phase of timelike data along with one spacelike datum, using as input the first derivative of the QCD polarization amplitude Pi'(-Q(2)). These constraints when combined with other analyses, provide a valuable check on a determination of c due to Guo et al. and on our previous work where pionic contribution to the (g - 2) of the muon was used as the input. This work further illustrates the power of analyticity techniques in form factor analysis.

Electron-electron interactions in polyacetylene

Experimental evidence for strong electron-electron interactions in polyacetylene is presented. These include (i) observation of a dipole forbidden state below the optical gap, (ii) observation of negative spin densities at sites at which noninteracting models predict zero spin density (iii) vanishing optical gap, in the infinite chain limit, in the closely related symmetrical linear cyanine dyes. To correctly explain these features it is necessary to solve correlated model Hamiltonians. Using diagrammatic valence bond method model exact solutions of correlated models of finite-size systems can be obtained and various physical properties of the low-lying states can be computed. These properties, when extrapolated to the infinite chain limit explain many of the experimental features observed in polyacetylene.

Soft Functional Materials Induced by Fibrillar Networks of Small Molecular Photochromic Gelators

Low-molecular-mass organogelators (LMOGs) based on photochromic molecules aggregate in selected solvents to form gels through various spatio-temporal interactions. The factors that control the mode of aggregation of the chromophoric core in the LMOGs during gelation, gelation-induced changes in fluorescence, the formation of stacked superstructures of extended pi-conjugated systems, and so forth are discussed with selected examples. Possible ways of generating various light-harvesting assemblies are proposed, and some unresolved questions, future challenges, and their possible solutions on this topic are presented.