A theoretical study of a homologous series of zinc n-alkanoates (2 %26lt;= n(C) %26lt;= 8): Structural analysis, evaluation of their interactions and monofilm formation

作者：Tavares Sergio R; Wypych Fernando; Leitao Alexandre A

来源：Chemical Physics Letters, 2015, 636: 154-162.

DOI：10.1016/j.cplett.2015.07.036

A series of homologous zinc carboxylates were studied by means of DFT calculations in order to elucidate some interactions in their structures. Geometry optimizations were conducted with two different exchange-correlation functionals (PBE and vdW-DF) and an exchange-correlation approach (DFT-D2) to verify which method could better describe the compounds. Their corresponding monofilms were also studied and post-processing calculations (Bader charge analysis and PODS) showed that the weak Van der Waals forces affect neither the coordination nor the zinc acidity. This means that the differences observed by experiments are majorly influenced by the conformational disorder of the carbon chains.

• 出版日期2015-9-1