Structural confirmation of biorelevant molecule N-iso-butyl, S-2-nitro-1-phenylethyl dithiocarbamate in gas phase and effect of fluorination

Abstract

Abstract The present manuscript reports the synthesis, structural confirmation, thermodynamics and vibrational spectroscopic studies of an important biorelevant molecule, named N-iso-butyl, S-2-nitro-1-phenylethyl dithiocarbamate in the gas phase. We have found a total of five low lying energy structures of N-iso-butyl, S-2-nitro-1-phenylethyl dithiocarbamate in the present investigation. All the theoretical computations were done at DFT/B3LYP/6-31++G(d,p) level. The FTIR spectrum of this molecule was recorded in the spectral range of 4000–400\xa0cm−1 and this correlates well with the theoretical spectra of energetically most preferred conformer. The effect of fluorination on the structural parameters and vibrational frequencies of the most stable conformer is also investigated. The normal coordinate analysis was employed to calculate the potential energy distributions of the most stable conformer and the fluorinated structure. Moreover, we have also performed the natural bond orbital analysis (NBO) for the most stable conformer and the fluorinated structure to corroborate the stability of the electronic structure of both the molecules. The different thermodynamical quantities viz entropy, specific heat, free energy and thermal energy are also investigated.