Vibrational Spectra and Assignments for the Fundamental Vibrations of Imidazolidine-2-thione and -2-selenone

Abstract

Abstract Infrared spectra of imidazolidine-2-thione (N,N′-ethylenethiourea, ETU) and its N,N′-deuterated (ETU-d2) and S-methylthiouronium iodides have been recorded from 4000 to 30 cm−1. Normal coordinate analyses of ETU and ETU-d2 have been made for all the fundamental frequencies, employing a Urey-Bradley potential function supplemented with valence type constants for the out of plane modes of the planar skeleton. Raman frequencies of ETU from literature have been utilised. The results of the vibrational analyses are discussed in relation to the group frequencies in structurally related molecules and frequency shifts on deuteration and S-methylation. The normal coordinate treatment is also performed for the planar vibrations of imidazolidine-2-selenone (N,N′-ethyleneselenourea, ESU) to propose assignments for ESU and so also to support the assignments of ETU.