SYNTHESIS, QUANTUM CHEMICAL COMPUTATIONS AND X-RAY CRYSTALLOGRAPHIC STUDIES OF A NEW COMPLEX BASED OFMANGANESE ( plus II)


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Benyza N., Messai A., Hamdaoui A., Lanez T., Sayin K.

JOURNAL OF FUNDAMENTAL AND APPLIED SCIENCES, cilt.9, ss.770-789, 2017 (ESCI İndekslerine Giren Dergi) identifier

  • Cilt numarası: 9 Konu: 2
  • Basım Tarihi: 2017
  • Doi Numarası: 10.4314/jfas.v9i2.11
  • Dergi Adı: JOURNAL OF FUNDAMENTAL AND APPLIED SCIENCES
  • Sayfa Sayıları: ss.770-789

Özet

The ligand oxime, C7H9N5O2, was Synthesis and characterises with different characterization methods such as H-1 NMR and FTIR spectroscopy. The complexation of this ligand with manganese (II) perchlorate yielded pink crystals of formula [Mn (C7H9N5O2) 2](2+), 2[ClO4](-), which crystallized in the monoclinic space group P21/n with a = 12.824(3), b=13.799(2), c=15.441(4) angstrom, beta = 100.17(2), and Z = 4. The complex consists of cations (+II) and two perchlorate anions, the cations part existing in a slightly distorted octahedral complex. Computational investigations of manganese (II) complex are done by using the DFTmethod with B3LYP functional in conjunction with the 6-31G(d,p) and lanl2dz basis sets in the gas phase imposing the C1 and C-2v symmetries.