Solution study and molecular structure of a [3]-catenand. Intramolecular interaction between the two peripheral rings

1988 ◽  
Vol 110 (26) ◽  
pp. 8711-8713 ◽  
Author(s):  
Jean. Guilhem ◽  
Claudine. Pascard ◽  
Jean Pierre. Sauvage ◽  
Jean. Weiss
Keyword(s):  
Molecular Structure ◽  
Intramolecular Interaction ◽  
Solution Study

scholarly journals (3E)-5-Chloro-3-(2-phenylhydrazinylidene)-1H-indol-2(3H)-one

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
Viviane C. D. Bittencourt ◽  
Roberta M. F. C. Almeida ◽  
Adailton J. Bortoluzzi ◽  
Vanessa C. Gervini ◽  
Adriano Bof de Oliveira
Keyword(s):  
Molecular Structure ◽  
Free Energy ◽  
Title Compound ◽  
In Silico ◽  
Intramolecular Interaction ◽  
Compound C ◽  
Centroid Distance ◽  
The Ideal

The reaction between 5-cholroisatin and phenylhydrazine yields the title compound, C14H10ClN3O. The molecular structure deviates slightly from the ideal planarity, with an r.m.s. deviation of 0.1372 (12) Å for the non-H atoms. An N—H...O intramolecular interaction is observed, which supports anEconformation with respect to the C=N bond. In the crystal, molecules are linked by a pair of N—H...O interactions into an inversion dimer. The dimers are linked by weak C—H...Cl interactions, formng a tape structure along [101]. The tapes are also linked through a weak π–π interaction [centroid–centroid distance = 3.5773 (8) Å] into a layer parallel to (-111). Anin silicoevaluation of the title compound with a topoisomerase enzyme was performed and the global free energy of −26.59 kJ mol−1was found.

The Structure of Gels. IX. Effects of Plasticizers on the Physical Properties of Styrene Butadiene Rubber

1959 ◽  
Vol 32 (2) ◽  
pp. 536-538
Author(s):  
M. P. Zverev ◽  
P. I. Zubov
Keyword(s):  
Molecular Structure ◽  
Physical Properties ◽  
Intramolecular Interaction ◽  
Styrene Butadiene Rubber ◽  
Flow Transition ◽  
Butadiene Rubber ◽  
Transition Temperatures ◽  
Relative Extension ◽  
Styrene Butadiene

Abstract 1. The glass and flow temperatures and the strength and relative extension of rubber depend not only on the concentration of the plasticizer but also on its molecular structure. 2. Styrene butadiene rubber plasticized with nonpolar plasticizers has higher glass and flow transition temperatures than rubber plasticized with polar substances. The same relationships are found for the strength and relative extension of vulcanizates of this rubber. 3. Nonpolar plasticizers also weaken intramolecular interaction to a greater extent than polar plasticizers.

scholarly journals EVAPORATION: a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions

2011 ◽  
Vol 11 (18) ◽  
pp. 9431-9450 ◽  
Author(s):  
S. Compernolle ◽  
K. Ceulemans ◽  
J.-F. Müller
Keyword(s):  
Molecular Structure ◽  
Functional Groups ◽  
Vapour Pressure ◽  
Simple Formula ◽  
Organic Molecules ◽  
Intramolecular Interaction ◽  
Organic Aerosol ◽  
Intramolecular Interactions ◽  
Pure Compound ◽  
Subcooled Liquid

Abstract. We present EVAPORATION (Estimation of VApour Pressure of ORganics, Accounting for Temperature, Intramolecular, and Non-additivity effects), a method to predict (subcooled) liquid pure compound vapour pressure p0 of organic molecules that requires only molecular structure as input. The method is applicable to zero-, mono- and polyfunctional molecules. A simple formula to describe log10p0(T) is employed, that takes into account both a wide temperature dependence and the non-additivity of functional groups. In order to match the recent data on functionalised diacids an empirical modification to the method was introduced. Contributions due to carbon skeleton, functional groups, and intramolecular interaction between groups are included. Molecules typically originating from oxidation of biogenic molecules are within the scope of this method: aldehydes, ketones, alcohols, ethers, esters, nitrates, acids, peroxides, hydroperoxides, peroxy acyl nitrates and peracids. Therefore the method is especially suited to describe compounds forming secondary organic aerosol (SOA).

scholarly journals EVAPORATION: a new vapor pressure estimation method for organic molecules including non-additivity and intramolecular interactions

2011 ◽  
Vol 11 (4) ◽  
pp. 13229-13278
Author(s):  
S. Compernolle ◽  
K. Ceulemans ◽  
J.-F. Müller
Keyword(s):  
Molecular Structure ◽  
Vapor Pressure ◽  
Functional Groups ◽  
Vapour Pressure ◽  
Simple Formula ◽  
Organic Molecules ◽  
Intramolecular Interaction ◽  
Estimation Method ◽  
Organic Aerosol ◽  
Intramolecular Interactions

Abstract. We present EVAPORATION (Estimation of VApour Pressure of ORganics, Accounting for Temperature, Intramolecular, and Non-additivity effects), a method to predict vapour pressure p0 of organic molecules needing only molecular structure as input. The method is applicable to zero-, mono- and polyfunctional molecules. A simple formula to describe log10p0(T) is employed, that takes into account both a wide temperature dependence and the non-additivity of functional groups. In order to match the recent data on functionalised diacids an empirical modification to the method was introduced. Contributions due to carbon skeleton, functional groups, and intramolecular interaction between groups are included. Molecules typically originating from oxidation of biogenic molecules are within the scope of this method: carbonyls, alcohols, ethers, esters, nitrates, acids, peroxides, hydroperoxides, peroxy acyl nitrates and peracids. Therefore the method is especially suited to describe compounds forming secondary organic aerosol (SOA).

Topological enhancement of basicity: molecular structure and solution study of a monoprotonated catenand

1986 ◽  
Vol 108 (20) ◽  
pp. 6250-6254 ◽  
Author(s):  
Michele. Cesario ◽  
Christiane O. Dietrich ◽  
Andre. Edel ◽  
Jean. Guilhem ◽  
Jean Pierre. Kintzinger ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Solution Study

ChemInform Abstract: Topological Enhancement of Basicity: Molecular Structure and Solution Study of a Monoprotonated Catenand

ChemInform ◽  
1987 ◽  
Vol 18 (6) ◽  
Author(s):  
M. CESARIO ◽  
C. O. DIETRICH ◽  
A. EDEL ◽  
J. GUILHEM ◽  
J.-P. KINTZINGER ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Solution Study

Molecular Structure of the Outermost Cell Wall Component of Spirillum Serpens

1977 ◽  
Vol 35 ◽  
pp. 342-343
Author(s):  
Wah Chiu ◽  
David Grano
Keyword(s):  
Molecular Structure ◽  
Cell Wall ◽  
Outer Membrane ◽  
Gel Electrophoresis ◽  
Electron Microscopic Examination ◽  
Electron Microscopic ◽  
Cell Wall Component ◽  
Protein Components ◽  
Exposure Technique ◽  
Structural Aspects

The periodic structure external to the outer membrane of Spirillum serpens VHA has been isolated by similar procedures to those used by Buckmire and Murray (1). From SDS gel electrophoresis, we have found that the isolated fragments contain several protein components, and that the crystalline structure is composed of a glycoprotein component with a molecular weight of ∽ 140,000 daltons (2). Under an electron microscopic examination, we have visualized the hexagonally-packed glycoprotein subunits, as well as the bilayer profile of the outer membrane. In this paper, we will discuss some structural aspects of the crystalline glycoproteins, based on computer-reconstructed images of the external cell wall fragments.The specimens were prepared for electron microscopy in two ways: negatively stained with 1% PTA, and maintained in a frozen-hydrated state (3). The micrographs were taken with a JEM-100B electron microscope with a field emission gun. The minimum exposure technique was essential for imaging the frozen- hydrated specimens.

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