ChemInform Abstract: OZONOLYSIS OF ALKENES AND STUDY OF REACTIONS OF POLYFUNCTIONAL COMPOUNDS. XIV. IS-HYDROXYLATION OF PRODUCTS OF THE PARTIAL OZONOLYSIS OF CYCLIC OLIGOME S OF 1,3-DIENES

Abstract. In the atmosphere, one important class of reactions occurs in the aqueous phase in which organic compounds are known to undergo oxidation towards a number of radicals, among which OH radicals are the most reactive oxidants. In 2008, Monod and Doussin have proposed a new structure–activity relationship (SAR) to calculate OH-oxidation rate constants in the aqueous phase. This estimation method is based on the group-additivity principle and was until now limited to alkanes, alcohols, acids, bases and related polyfunctional compounds. In this work, the initial SAR is extended to carbonyl compounds, including aldehydes, ketones, dicarbonyls, hydroxy carbonyls, acidic carbonyls, their conjugated bases, and the hydrated form of all these compounds. To do so, only five descriptors have been added and none of the previously attributed descriptors were modified. This extension leads now to a SAR which is based on a database of 102 distinct compounds for which 252 experimental kinetic rate constants have been gathered and reviewed. The efficiency of this updated SAR is such that 58% of the rate constants could be calculated within ±20% of the experimental data and 76% within ±40% (respectively 41 and 72% for the carbonyl compounds alone).

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Calculation of Proton Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High Level Density Functional Theory

Conceptual Density Functional Theory and Its Application in the Chemical Domain ◽

10.1201/b22471-12 ◽

2018 ◽

pp. 297-323

Author(s):

zaki S. Safi ◽

Walaa Fares

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Proton Affinity ◽

Density Functional ◽

Level Density ◽

Functional Theory ◽

Polyfunctional Compounds ◽

High Level

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Interaction between functional groups in low-molecular-weight polyfunctional compounds

Recueil des Travaux Chimiques des Pays-Bas ◽

10.1002/recl.19780970104 ◽

1978 ◽

Vol 97 (1) ◽

pp. 9-13 ◽

Cited By ~ 3

Author(s):

C. J. Bloys van Treslong

Keyword(s):

Molecular Weight ◽

Functional Groups ◽

Low Molecular Weight ◽

Polyfunctional Compounds

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Nanostructured Polyelectrolyte Complexes Based on Water-Soluble Thiacalix[4]Arene and Pillar[5]Arene: Self-Assembly in Micelleplexes and Polyplexes at Packaging DNA

Nanomaterials ◽

10.3390/nano10040777 ◽

2020 ◽

Vol 10 (4) ◽

pp. 777 ◽

Cited By ~ 1

Author(s):

Luidmila S. Yakimova ◽

Aigul R. Nugmanova ◽

Olga A. Mostovaya ◽

Alena A. Vavilova ◽

Dmitriy N. Shurpik ◽

...

Keyword(s):

Self Assembly ◽

Water Soluble ◽

Macrocyclic Compounds ◽

Polyelectrolyte Complexes ◽

Calf Thymus ◽

Polyfunctional Compounds ◽

Mixed Nanoparticles ◽

The One ◽

New Generation ◽

Straightforward Approach

Controlling the self-assembly of polyfunctional compounds in interpolyelectrolyte aggregates is an extremely challenging task. The use of macrocyclic compounds offers new opportunities in design of a new generation of mixed nanoparticles. This approach allows creating aggregates with multivalent molecular recognition, improved binding efficiency and selectivity. In this paper, we reported a straightforward approach to the synthesis of interpolyelectrolytes by co-assembling of the thiacalix[4]arene with four negatively charged functional groups on the one side of macrocycle, and pillar[5]arene with 10 ammonium groups located on both sides. Nanostructured polyelectrolyte complexes show effective packaging of high-molecular DNA from calf thymus. The interaction of co-interpolyelectrolytes with the DNA is completely different from the interaction of the pillar[5]arene with the DNA. Two different complexes with DNA, i.e., micelleplex- and polyplex-type, were formed. The DNA in both cases preserved its secondary structure in native B form without distorting helicity. The presented approach provides important advantage for the design of effective biomolecular gene delivery systems.

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