Please use this identifier to cite or link to this item: http://ea.donntu.edu.ua:8080/jspui/handle/123456789/18371
Title: ON THE CALCULATION OF THE TILT ANGLE OF SUBSTITUTED ALKANES WITH RESPECT TO THE AIR/WATER INTERFACE IN FRAMEWORK OF PM3 APPROXIMATION
Other Titles: К ВОПРОСУ ОБ ОПРЕДЕЛЕНИИ УГЛА НАКЛОНА ЗАМЕЩЕННЫХ АЛКАНОВ ОТНОСИТЕЛЬНО МЕЖФАЗНОЙ ПОВЕРХНОСТИ ВОДА/ВОЗДУХ В ПРИБЛИЖЕНИИ МЕТОДА РМ3
Authors: Fomina, Elena
Keywords: molecular orientation
interface
surfactant
tilt angle
unit cell
CH•••HC interactions
Gibbs’ energy of clusterization
hydrophilic part of molecule
ориентирование молекулы
межфазная поверхность
ПАВ
угол наклона
элементарная ячейка
CH•••HC-взаимодействия
энергия Гиббса кластеризации
гидрофильная часть молекулы
Issue Date: 10-Apr-2013
Series/Report no.: Наукові праці ДонНТУ;Серія: Хімія і хімічна технологія, 2013. - Вип.1(20). - С.36-43
Abstract: In the framework of quantum chemical semiempiric PM3 method the procedure for estimation of the geometric parameters of 2D unit cells of substituted alkane monolayers at the air/water interface is proposed. Its application is illustrated on the examples of four surfactant classes with different size of their hydrophilic parts. It was shown that inclination of surfactant molecules with respect to the interface is determined by orientation and volume of the hydrophilic parts of molecules and CH•••HC interactions realized between their hydrophobic chains.
URI: http://ea.donntu.edu.ua/handle/123456789/18371
ISSN: 2074-6652
Appears in Collections:Випуск 1(20)

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