Synthesis, characterization and ab initio computations on some phosphoric triamides

ZAHRA SHARIATINIA; CARLOS O. DELLA VÉDOVA; MAURICIO F. ERBEN; VAHID TAVASOLINASAB; KHODAYAR GHOLIVAND

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2012 vol. 1023 p. 18 - 24

0022-2860

New phosphoric triamides with general formula P(O)X3 where X= N-4-methylpiperazinyl (1), N-4-phenylpiperazinyl (2), N-4-ethoxycarbonyl piperazinyl (3), N-2-tetrahydrofurfuryl (4) were synthesized and characterized by 1H, 13C, 31P NMR, IR, Mass spectroscopy and elemental analysis. The 31P{1H} NMR spectrum of compound 4 indicates δ(31P) at the most down field region relative to those of 1-3. Also, the structures of compounds 1-4 plus those of ten previously investigated phosphoric triamides including their corresponding conformers with formula 4-F-C6H4C(O)NHP(O)X2, X = NC4H8 (5), NC5H10 (6, 6A-1, 6A-2, 6B-1, 6B-2, 6C-1, 6C-2) and NC6H12 (7, 7A) were optimized and compared with their X-ray crystal structures reported earlier. Nuclear quadrupole coupling constants (c) were calculated for the quadrupole 14N, 2H and 17O atoms.