کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1405674 | 1501793 | 2012 | 5 صفحه PDF | دانلود رایگان |
The present report deals with the theoretical investigation on ground state structure and charge transfer (CT) transitions in paracetamol (PA)/p-chloranil (CA) complex using Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) method. It is found that CO bond length of p-chloranil increases on complexation with paracetamol along with considerable amount of charge transfer from PA to CA. TD-DFT calculations have been performed to analyse the observed UV–visible spectrum of PA–CA charge transferred complex. Interestingly, in addition to expected CT transition, a weak symmetry relieved π–π* transition in the chloranil is also observed.
► The first report of theoretical calculation on paracetamol/p-chloranil CT complex.
► It highlights t the importance of studies of dipole moment and Mulliken charges for CT complex.
► Molecular Electrostatic Potential plot clearly indicates the charge transfer from PA to CA.
Journal: Journal of Molecular Structure - Volume 1021, 15 August 2012, Pages 153–157