QUANTUM-CHEMICAL ANALYSIS OF DIMERIZATION THERMODYNAMICS FOR CARBOXYLIC ACIDS AND ALIPHATIC AMINES AT THE AIR/WATER INTERFACE

被引：0

作者：

Kartashynska, E. S. ^{[1
]}

Vysotsky, Yu B. ^{[2
]}

机构：

[1] Publ Inst LM Litvinenko Inst Phys Organ & Coal Ch, Supramol Chem Dept, Donetsk, Ukraine

[2] Donetsk Natl Tech Univ, Dept Phys & Organ Chem, Donetsk, Ukraine

来源：

PHYSICAL AND CHEMICAL ASPECTS OF THE STUDY OF CLUSTERS NANOSTRUCTURES AND NANOMATERIALS | 2019年 / 11期

关键词：

aliphatic amines; carboxylic acids; enthalpy; entropy; Gibbs' energy of dimerization; PM3; method; STEARIC-ACID; MONOLAYERS; ALCOHOLS; FILMS;

D O I：

10.26456/pcascnn/2019.11.466

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

In the frameworks of the quantum-chemical semiempiric PM3 method the thermodynamic parameters of the formation and dimerization processes are calculated for aliphatic amines CnH2n+1NH2 and carboxylic acids CnH2n+1COOH (n = 6-16) . It was found that the spontaneous dimerization threshold for mixed associates of surfactants is 18-19 carbon atoms in the chain at 298 K. Formation of three types of mixed dimers from four is isoenergetic. They are mediate between corresponding pure dimers of amines and carboxylic acids. This suggests further formation of mixed 2D - film with the domain structure.

引用

页码：466 / 477

页数：12

共 50 条

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