A newN-isonicotinyl phosphoric triamide ligand with the formula 4-NC5H4C(O)NHP(O)(NC4H8)2(L) was
synthesized and characterized by
1
H,
13
C,
31
P NMR and IR spectroscopies. The reaction of MnCl24H2O
withLled to the formation of a new 3D system {MnL2Cl2}n34CH3OH (C1). X-ray crystallographic data
revealed that the ligand binds to the neighboring manganese ions through the nitrogen atom of pyridine
(Npy) and the oxygen atom of phosphoryl (OP) in a bidentate manner. The Mn(II) centers showed a distortedcis(Npy,Npy)cis(OP,OP)cis(Cl, Cl) octahedral configuration. In order to compare the relative stability
ofC1(withall-cisconfiguration) and its possibleall-transisomer,C
0
1, density functional theory (DFT) calculations were performed and the results showed the preference ofC1overC
0
1from energy point of view.
Quantum theory of atoms in molecules (QTAIM) analysis was applied to elucidate the nature of interactions, and the results suggested an ionic character (closed-shell interaction) for Mn–OPbond, and a partial
covalent contribution for Mn–Npyinteraction. Natural bond orbital (NBO) analysis was also used to calculate the charge distribution on atoms in the complex. The complexC1showed efficient catalytic activity
in the oxidation reaction of some alkenes to their corresponding epoxides. In addition, the effect of temperature and reaction time on the conversion and selectivity of cyclohexene epoxidation reaction in the
presence ofC1as catalyst was investigated.
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