Electronic structure of small surfactants: a continuum solvation study
ForfatterMozgawa, Krzysztof; Frediani, Luca
The e ect of surfaces and interfaces on the structure and properties of molecules is of a great interest in a number of biological and technological applications. Nevertheless, such an investigation is extremely challenging from an experimental point of view, due to the bidimensionality of the environment. In recent years, we have developed a framework to study molecules at surfaces and interfaces, by means of a continuum approach. In the present study, we extend our model by showing the e ect of interfacial solvation on molecular properties and by re ning the description of the transfer process, making use of a proper Boltzmann averaging of the orientational degrees of freedom. Our ndings are in substantial agreement with previous simulations, for the energetics of the transfer process, but yield a somehow di erent description of the molecular electronic structure. Both the agreement on the energetics and the disagreement on the properties are motivated in light of the role played by non-electrostatic e ects in the solvation process.
Source: DOI: 10.1021/acs.jpcc.6b05309