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Molecular Dipole Evaluation Using Monolayer Films: Can Computations Link Theory with Experiments?
Author(s) -
Ragazzi Massimo
Publication year - 2001
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20010901)10:7<686::aid-mats686>3.0.co;2-i
Subject(s) - monolayer , dipole , computation , langmuir , amphiphile , ab initio , materials science , computational chemistry , molecule , chemical physics , ab initio quantum chemistry methods , chemistry , molecular physics , nanotechnology , computer science , organic chemistry , composite material , algorithm , polymer , aqueous solution , copolymer
A novel computational approach is presented for the determination of the effective electrical dipole of amphiphile molecules in monolayers at the air‐water interface (Langmuir films). Results from ab initio computations on model compounds, combined with molecular mechanics simulations of the associated films are consistent with experimentally determined dipole data. Though presently at its preliminary stage, this method may prove helpful in elucidating structural features that are not otherwise experimentally accessible.