Synthesis, crystal structure and ab initio/DFT calculations of a derivative of dithiophosphonates

摘要

The compound 2 has been synthesized from the reaction of 2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane- 2,4-disulfide and (R)-1-[3,5-Bis(trifloromethyl)phenyl]ethanol in toluene. The obtained crude dithiophosphonic acid 1 has been treated with the excess of N(C2H5)3 to give rise to 2, [(~HN(C_2H_5)_3] [(O-CH_3CH-C_6H_3(CF_3)_2)(CH_3OC_6H_4)PS_2~-]. The compound 2 has been characterized by using the spectroscopic methods such as IR, ~1H, ~(13)C, ~(31)P NMR and structural analysing method such as X-ray crystallography. It crystallizes in the orthorhombic system, whose space group is P2_12_12_1. It consists of a dithiophosphonate bridged methoxyphenyl and bis(triflorophenylethyl) groups and a triethylammonium moiety linked by NAH···S and CAH···F hydrogen bonds. In the crystal structure, the C_(17)H_(14)F_6O_2PS_2 molecule is elongated along the b-axis and stacked along the a-axis. The triethylammonium, N(CH_2CH_3)_3, molecule fill in the cavities between the C_(17)H_(14)F_6O_2PS_2 molecule. Moreover, ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) calculations with the basis set of 6-31G(d) are also carried out to determine the molecular structural properties and to calculate FT-IR and NMR spectrum of the compound 2. The experimental results and theoretical calculations have been compared, and they are found to be in good agreement