Electric Field Dependence Experiments and ab Initio Calculations of Three Cytosine Tautomers in Superfluid Helium Nanodroplets

Abstract

We report the first electric field dependence IR spectra of three cytosine tautomers solvated in helium nanodroplets. By using an electric field dependence on the three lowest energy tautomers of cytosine and ab initio calculations, we are able to measure the vibrational transition moment angles (VTMAs), specifically or the NH(2) symmetric stretch (SS) mode in this study, with more precision; thus we have reassigned the previous NH(2) (SS) VTMA of 74 degrees for the C1 tautomer to 85 degrees, which the latter is in excellent agreement with the ab initio value. Nonplanarity of the three lowest energy tautomers or cytosine has been investigated by measuring the VTMA of each vibrational mode or the tautomers.