Experimental and Computational Studies of [N '-(2-Hydroxy-3-Methoxybenzylidene)-4-Methylbenzenesulfonohydrazide]nickel(II)

Senyuz N., Ataol C. Y., Guntepe F., Bati H., Taş M.

RUSSIAN JOURNAL OF COORDINATION CHEMISTRY, cilt.42, sa.6, ss.392-401, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 42 Sayı: 6
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1134/s1070328416060063
  • Dergi Adı: RUSSIAN JOURNAL OF COORDINATION CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.392-401
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

Mononuclear Ni(II) complex (C30H30NiN4O8S2) (I) has been obtained with 1 : 2 metal/ligand ratio and characterized by single crystal X-ray diffraction (CIF file CCDC no. 1040830), IR, UV-Vis spectroscopic techniques and DFT. X-ray results show that complex I crystallizes in the monoclinic system, space group P2(1)/n with four molecules in the unit cell. In structure I, the coordination around Ni atom is distorted square planar. In addition to the crystal structure, the molecular geometry, vibrational frequencies, molecular electrostatic potential, and frontier molecular orbital analysis of compound I in the ground state have been calculated using the B3LYP/6-311G and B3LYP/3-21G methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands.