Synthesis, identification, density functional and Hirshfeld surface studies of 2,20-disulfanediylbis(tetrahydro-4Hcyclopenta[ d][1,3,2]dioxaphosphole-2-sulfide)
Özet
The new compound 2,20-disulfanediylbis (tetrahydro-4H-cyclo penta[d][1,3,2]
dioxaphosphole 2-sulfide), the dimeric form of 2-mercaptotetrahydro-4H-cyclopenta
[d] [1,3,2] dioxaphosphole 2-sulfide, has been synthesized and characterized by
elemental analysis, molecular weight determination and spectral data (1H-NMR,
13C-NMR, 31P-NMR, FTIR). The molecular geometry was confirmed by single X-Ray
crystallography. The ground state property was examined by PBE0 and B3LYP
density functionals using aug-cc-pV(Q+d)Z basis set in the gas phase and in DMSO
solution. The preference of PBE0 functional was statistically established. Thermodynamic
parameters and standard heat of dissociation reaction (ΔHo
Rð298KÞ) have been
established. The calculated equilibrium constants at different temperatures reflect
the stability of the dimer over the monomers at low temperatures and vice versa.
Valency and Fukui indices calculations showed that the monomer is more reactive
than the dimer. 2D-fingerprint revealed that, while the H…X; [X = H, O and S] nonbonding
intermolecular interactions and reciprocals play a crucial role in strengthening
of molecules packing in the crystal unit cell while the S…S ones contribute
negatively on it.