Donetsk National Technical University
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https://ea.donntu.edu.ua/jspui/handle/123456789/18372Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Васильев, Алексей Олегович | - |
| dc.contributor.author | Беляева, Елена Александровна | - |
| dc.contributor.author | Высоцкий, Юрий Борисович | - |
| dc.date.accessioned | 2013-04-10T16:19:25Z | - |
| dc.date.available | 2013-04-10T16:19:25Z | - |
| dc.date.issued | 2013-04-10 | - |
| dc.identifier.issn | 2074-6652 | - |
| dc.identifier.uri | http://ea.donntu.edu.ua/handle/123456789/18372 | - |
| dc.description.abstract | Предложенный ранее суперпозиционно-аддитивный метод, показавший высокую точность в описании структурных и физико-химических параметров насыщенных и ненасыщенных систем, в данной работе апробирован при расчете тензора электрических поляризуемостей замещенных углеводородов. Рассмотрены три суперпозиционно-аддитивные схемы, различающиеся степенью взаимного наложения молекулярных графов. Показано, что величины, рассчитанные в рамках каждой из предложенных схем с высокой степенью точности воспроизводят имеющиеся экспериментальные параметры. | en_US |
| dc.description.sponsorship | Superposition-additive approach which was proposed earlier has shown a high accuracy in description of the thermodynamic parameters of formation and atomisation of conjugate systems, their dipole polarisability, molecular diamagnetic susceptibility, π electronic ring currents, structural and physic-chemical parameters of the saturated and unsaturated systems. The superposition-additive approach is based on the transferability of atomic properties and the additivity of molecular properties; the essence of the procedure is the assumption that when two molecular graphs are virtually superimposed, the properties of the constituent atoms remain unchanged. If the same superposition can be constructed in two different ways, each one involving two entities (ions, radicals, clusters etc.), it becomes possible to calculate the structure and properties of one of these entities, the structure and properties of the remaining three entities being known. In this paper this approach was probed in the calculations of the tensor of electric polarization of the substituted hydrocarbons. There are three superposition-additive schemes, which are differ with the level of mutual overlapping of the molecular graphs. The values which were gotten in the framework of the each scheme reproduce present experimental data with high level of accuracy. | en_US |
| dc.relation.ispartofseries | Наукові праці ДонНТУ;Серія: Хімія і хімічна технологія, 2013. - Вип.1(20). - С.44-48 | - |
| dc.subject | тензор электрической поляризуемости | en_US |
| dc.subject | замещенные углеводороды | en_US |
| dc.subject | суперпозиционно-аддитивный подход | en_US |
| dc.subject | tensor of electric polarization | en_US |
| dc.subject | substituted hydrocarbons | en_US |
| dc.subject | superposition-additive approach | en_US |
| dc.title | РАСЧЕТ ЭЛЕКТРИЧЕСКИХ ПОЛЯРИЗУЕМОСТЕЙ УГЛЕВОДОРОДОВ В РАМКАХ СУПЕРПОЗИЦИОННО-АДДИТИВНОГО ПОДХОДА | en_US |
| dc.title.alternative | CALCULATIONS OF THE ELECTRIC POLARIZATION OF THE HYDROCABONES IN THE FRAMEWORK OF THE SUPERPOSITION-ADDITIVE APPROACH | en_US |
| dc.type | Article | en_US |
| Appears in Collections: | Випуск 1(20) | |
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