Evaluation of the relationship between spectral and structural similarity in IR spectroscopy

Piottukh-Peletskii, V. N.; Derendyaev, B. G.; Sharapova, O. N.

doi:10.1007/bf02741597

Cited by 4 publications

(1 citation statement)

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“…Quantum chemical modelling makes it possible to obtain stereochemical and thermodynamical characteristics of the molecules and complexes, evaluate dominant structures of the compounds formed, make theoretical rationalization of their reactivity, predict properties and behavior. Such physical and chemical methods of the molecular spectroscopy as infrared (IR) and UV VIS are the best suited for the purpose in hand 3 . These methods reflect adequately almost all types of molecular interactions, give due consideration for the medium impact, allow one to determine structure and stoichiometric composition of the compounds and complexes formed, observe their decomposition and dynamics of transformation, find out admixtures and appearance of new functional moieties.…”

Section: Methods Of Investigationsmentioning

confidence: 99%

Molecular Modeling of Pollutants Interaction in Environment

Sarapulova

Федотов

Gunich

2007

3rd France-Russia Seminar

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We are conducting the investigations to the forms and structure of organic pollutants in environment, their transformation under the action of different factors:, temperature, time, presence of the same pollutants, variations of concentrations, influence of the aggressive media, etc. The methodology of investigations is based on multifactor analysis of stereo chemical parameters of the compounds interaction as well as their physical and chemical characteristics. With this end in view the following approach was used: · experimental modelling of chemical transformations on a laboratory scale; recording the response with physical devices; elucidation of structure of the initial compounds and products of their transformation; · computer modelling of behavior of the compounds using quantum chemical calculations. That makes it possible to obtain stereo chemical and thermodynamical characteristics of the molecules and their complexes, make theoretical rationalization of their reactivity, predict properties and behavior. The data demonstrated the possibility of controlling the transformations. That may have an important theoretical importance for the study of structure of the matter. Especially estimable practical perspective: formation of new materials showing unexpected properties and resolve environmental issue.

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Section: Methods Of Investigationsmentioning

confidence: 99%