Synthesis, crystallographic structure, theoretical calculations, spectral and thermal properties of trans-diaquabis(trans-4-aminoantipyrine) cobalt(II) acesulfamate

Kansiz S., Tolan A., İçbudak H., DEGE N.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1190, ss.102-115, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1190
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.molstruc.2019.04.058
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.102-115
  • Anahtar Kelimeler: Acesulfamate, Cobalt(II), DFT, MEP, Hirshfeld surface, Thermal analysis, SPECTROSCOPIC FT-IR, NONLINEAR-OPTICAL PROPERTIES, HIRSHFELD SURFACE-ANALYSIS, CRYSTAL-STRUCTURE, MOLECULAR-STRUCTURE, CHEMICAL ACTIVITY, FUKUI FUNCTION, NMR, CO(II), NLO
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

A new acesulfame derivative compound, trans-diaquabis(trans-4-aminoantipyrine)cobalt(II) acesulfamate that formulated as (C30H38CoN8O12S2) was synthesized and characterized by X-ray diffraction method, FT-IR, UV-Vis techniques and Thermal analysis. The compound crystallizes in the orthorhombic space group Pbcn with parameters a = 28.0156 (10) angstrom, b = 9.4273 (4) angstrom, c = 13.7777 (5) angstrom, alpha = beta = gamma = 90 degrees, Z = 4. Theoretical calculations have been carried out by using Density Functional Theory (DFT) method in the ground state. With a successful optimization, Mulliken population method, molecular electrostatic potential (MEP) and frontier molecular orbitals were calculated. In addition, the thermal behavior of the complex was investigated. Hirshfeld surface analyses (d(norm) surfaces and two-dimensional fingerprint plots) which reveal the nature of intermolecular interactions for the title compound were performed and discussed. The Hirshfeld surface analysis of the crystal structure specifies that the most important contributions for the crystal packing are from O center dot center dot center dot H/H center dot center dot center dot O (37.1%), H center dot center dot center dot H (33.5%) and C center dot center dot center dot H/H center dot center dot center dot C (16.5%) interactions. (C) 2019 Elsevier B.V. All rights reserved.