On highly discriminating molecular topological index

A highly discriminating molecular topological index, EAID, is proposed based on the extended adjacency matrix. A systematic search for degeneracy was performed for 3 807 434 alkane trees, 202 558 complex cyclic or polycyclic graphs, and 430 472 structures containing heteroatoms. No counterexamples (two or more nonisomorphic structures with the same EAID number) were found. This is a hitherto unheard of power of discrimination. Thus EAID might be possibly used as supplementary reference for CAS Registry Numbers for structure documentation.

Study on structure-property relationships between color reagents and sensitivity of color reactions with yttrium by topological indices

In this paper, three topological indices, Am-1, Am-2, and Am-3, multivariate analysis in structure-property studies. The topological indices of twenty asymmetrical phosphosphono bisazo derivatives of chromotropic acid have been calculated. The structure-property relationships between color reagents and molar absorptivity of color reactions with yttrium have been studied by A(m) indices and structure selective factors. Good results have been obtained by using correlation equation to predict the molar absorptivity of new color reagents.

A new topological index for the Changchun institute of applied chemistry C-13 NMR information system

A method to assign a single number representation for each atom (node) in a molecular graph, Atomic IDentification (AID) number, is proposed based on the counts of weighted paths terminated on that atom. Then, a new topological index, Molecular IDentification (MID) number is developed from AID. The MID is tested systematically, over half a million of structures are examined, and MID shows high discrimination for various structural isomers. Thus it can be used for documentation in the Changchun Institute of Chemistry C-13 NMR information system.

Studies on structure-property relationship between color reagents and contrast of their color reactions with cerium by topological indices

In this paper, three topological indices A(m1), A(m2) and A(m3) have been applied to multivariate analysis in structure property relationship studies. The topological indices oi fourty-three asymmetrical phosphono bisazo derivatives of chromotropic acid have been calculated, The structure-property relationship between color reagents and contrast of color reactions with cerium has been studied by A, indices and structure selective factors, Good results have been obtained.

SYNTHESIS OF CROSS-LINKED 2ND-ORDER NONLINEAR-OPTICAL POLYMERS WITH HIGH T-G

Synthesis and characterization of a diamino dihydroxyl azo compound were reported, The crosslinking reaction process of the diamino dihydroxyl azo compound with the biuret of hexamethylene diisocyanate was studied by FTIR, The glass transition temperatures of crosslinked polymers were measured by DSC, The orientation and oriented stability of crosslinked and poled polymers were studied by UV-Vis spectra.

STUDIES ON STRUCTURE-PROPERTY RELATIONSHIP BETWEEN COLOR REAGENTS AND SENSITIVITY OF THEIR COLOR-REACTIONS WITH YTTERBIUM BY TOPOLOGICAL INDEXES

In this paper A, topological indices and molecular connectivity inidces have been applied to multivariate analysis in structure-property studies. The topological indices of twenty asymmetrical phosphone bisazo derivatives of chromotropic acid have been calculated. The structure-property relationships between color reagents and molar absorptivity of color reactions with ytterbium have been studied by A(m) indices and molecular connectivity indices. Good results have been obtained.

SYNTHESIS AND CHARACTERIZATION OF CROSS-LINKED 2ND-ORDER NONLINEAR-OPTICAL POLYMER

The present paper reports the synthesis of glycidyl monoether of 4-[(p-nitrophenyl) azo] phenol (GMNA) and crosslinking reaction of GMNA with hexamethylene diisocyanate biuret (HDIB). The Tg of crosslinked polymer was investigated by DSC. The orientation and stability of the poled and crosslinked polymer film were studied by UV-Vis spectra and Maker fringe method.

NEW TOPOLOGICAL INDEX AND PREDICTION OF PHASE-TRANSFER ENERGY FOR PROTONATED AMINES AND TETRAALKYLAMINES IONS

The applications of new topological indices A(x1)-A(x3) suggested in our laboratory for the prediction of Gibbs energy values of phase transfer (water to nitrobenzene) of amine ions are described with satisfactory results. Multiple regression analysis and neural network were employed simultaneously in this study.

ON HALL AND KIERS TOPOLOGICAL STATE AND TOTAL TOPOLOGICAL INDEX

The topological state and the total topological index, tau, have been tested systematically. Counterexamples are provided proving that the topological state method cannot determine classes of symmetrically equivalent atoms in a molecule fully correct. The

ALGORITHM FOR COMPUTER PERCEPTION OF TOPOLOGICAL SYMMETRY

For the exhaustive and irredundant generation of candidate structures in ESESOC (Expert System for the Elucidation of the Structures of Organic Compounds), a new algorithm for computer perception of topological equivalence classes of the nodes (non-hydrog

PREDICTION OF THE GIBBS ENERGY OF ION TRANSFER ACROSS THE WATER NITROBENZENE INTERFACE USING 3 NEW TOPOLOGICAL INDEXES

Correlation analysis of the standard Gibbs energy for a series of tetraalkylammonium ions, protonated substituted ethylenediamine derivatives and protonated aromatic amine derivatives using three new topological indices Ax1, Ax2 and Ax has been studied. T

THE APPLICATION OF ULTRAMICROELECTRODE IN HOMOGENEOUS CATALYTIC REACTION .5. ELECTROCHEMICAL-BEHAVIOR OF MACRO-MICRO-MACRO TRIPLE AND MICRO-MICRO TWIN ELECTRODES AND THE QUASI-FIRST-ORDER HOMOGENEOUS CATALYTIC REACTION (EC') AT GENERATION/COLLECTION ELECT

A new type of macro-micro-macro triple electrode has been fabricated, the steady-state currents of solution redox species have been observed at an ultramicroband electrode by linear potential scan voltammetry, and generation/collection experiments have al

STUDY ON STRUCTURE-ACTIVITY-RELATIONSHIPS OF ORGANIC-COMPOUNDS - 3 NEW TOPOLOGICAL INDEXES AND THEIR APPLICATIONS

In this paper, three new topological indices, A(x1), A(x2), and A(x3), have been developed for use in multivariate analysis in structure-property relationship (SPR) and structure-activity relationship (SAR) studies. Good results have been obtained by using them to predict the physical and chemical properties and biological activities of some organic compounds.

A NEW TOPOLOGICAL INDEX FOR RESEARCH ON STRUCTURE-PROPERTY RELATIONSHIPS OF ALKANES

in this Raper, based on distance matrix and branch vertex of atomes in a molecule, a new topological index (Y(x)) has been developed to be used in research on physical and chemical properties of alkanes. It is concluded that this index bears good structure selectivity and relativity when the results from index were compared with that of other ones.

APPLICATION OF ULTRAMICROELECTRODES IN STUDIES OF HOMOGENEOUS CATALYTIC REACTIONS .2. A THEORY OF QUASI-1ST AND 2ND-ORDER HOMOGENEOUS CATALYTIC REACTIONS

The analytical expressions of quasi-first and second order homogeneous catalytic reactions with different diffusion coefficients at ultramicrodisk electrodes under steady state conditions are obtained by using the reaction layer concept. The method of treatment is simple and its physical meaning is clear. The relationship between the diffusion layer, reaction layer, the electrode dimension and the kinetic rate constant at an ultramicroelectrode is discussed and the factor effect on the reaction order is described. The order of a catalytic reaction at an ultramicroelectrode under steady state conditions is related not only to C(Z)*/C(O)* but also to the kinetic rate constant and the dimension of the ultramicroelectrode; thus the order of reaction can be controlled by the dimension of the ultramicroelectrode. The steady state voltammetry of the ultramicroelectrode is one of the most simple methods available to study the kinetics of fast catalytic reactions.