کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418022 1506972 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study on triphenylamine-based sensors of dicarboxylic acids
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical study on triphenylamine-based sensors of dicarboxylic acids
چکیده انگلیسی
Density functional theory and time-dependent density functional theory calculations have been carried out on complexes formed by a triphenylamine-based chemosensor and aliphatic dicarboxylic acids of different chain-length. Optimum geometries, binding energies as well as oscillator strengths for the absorption spectra of the complexes are calculated in an effort to determine the factors affecting the selectivity of the particular sensor for the acids considered. The results show that, in agreement with experimental studies of selective recognition in solution, the binding of the dicarboxylic acids to the chemosensor is through hydrogen bonding at two sites except for the longest-chain acid, suberic acid. The greatest effect on the first absorption peak is found for the complex with 2,2-dimethyl malonic acid and the greatest NMR shift (for the amidic proton) is calculated for the complex with adipic acid, which shows that in the gas phase, there is no selective recognition of the above chemosensor for glutaric acid, which is reported to be the case in the experimental findings in solution.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 807, Issues 1–3, 1 April 2007, Pages 11-16
نویسندگان
, , , ,