Spectroscopic identification of 2,4-pyrimidinedithiol; an experimental matrix isolation and ab initio Hartree-Fock and density functional theory study.
2,4-Pyrimidinedithiol (the dithiol form of 2,4-dithiouracil) was generated by UV (lambda > 335 nm) irradiation of the dithione form of 2,4-dithiouracil isolated in low-temperature argon or nitrogen matrices. The IR and UV spectra of the photoproduct are reported. The dithiol form of 2,4-dithiouracil was identified by comparison of the experimental spectrum with the spectrum theoretically predicted for this form at the HF/6-31 (d,p) and DFT(B-3LYP)/6-31 (d,p) levels. This comparison resulted also in assignment of the bands observed in the IR spectrum of 2,4-pyrimidinedithiol to the theoretically predicted normal modes.
Institute of Physics, Polish Academy of Sciences, Warsaw, Poland.
L
L
Lapinski
M J
MJ
Nowak
R
R
Kołos
J S
JS
Kwiatkowski
J
J
Leszczyński
D013056:Spectrophotometry, Ultraviolet; D013889:Thiouracil / Q000031:analogs & derivatives* / Q000737:chemistry
C056582:2,4-dithiouracil; D013889:Thiouracil