Proton Transfer in X-Anil ide–HF: Can the S ubstituent s in Para Position o f Anilde ion Influ ence the N - ...H–F N–H ...F- Switchin g

H-bondi ng is one of the most important kinds of interactions. The pres ence of suc h interactio ns is significant for biologically im portant systems and ma terials scien ce [۱-۳]. T he proton transfer (PT) phenomenon is a crucial event in the chemical and biolog ical sciences. They in lude intram olecular proton transf er of aromatic compounds in the excited state, excited-state intermo lecular proton transfer i n a hydroge n-bonded c omplex, and also excited-state proton transfer of various photoacids to solvent [۴- ۶].Method s:The geometries of all complexes were optimized using B۳LY P and MP۲ methods in conjunction with th ۶-۳۱++G( d,p), ۶-۳۱+ +G(۲d,۲p) and ۶-۳۱۱++G(۲d,۲p) basis sets. T he B۳LYP calculated vibrational frequencies have been used to characterize stationary points and calc ulation of z ero-point vi brational energies (ZPVE). The vibrational freq uencies were calculated without scaling. All calculations were performed using the Gaussian ۹۸ program package.

کلیدواژه ها:

quantum chemistry ، anilide ، proton transfer ، H-bonding ، AIM ، NBO