Two new copper (II) carboxylate complexes based on N,N,N ',N '-tetramethylethyleneamine: Synthesis, crystal structures, spectral properties, dft studies and hirshfeld surface analysis

Kansiz S., Qadir A. M., DEGE N., Faizi S. H.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1230, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1230
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.molstruc.2021.129916
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: N,N,N ',N '-tetramethylethyleneamine, Carboxylate, Copper (II), DFT, Hirshfeld surface, POLYMER INCORPORATING SUCCINATE, X-RAY-STRUCTURE, SPECTROSCOPIC CHARACTERIZATION, THERMAL-PROPERTIES, PACKING ANALYSES, ACID, MONO
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

In this study, two new copper (II) carboxylate complexes, [Cu(4-mba)(2) (tmeda)](1) and [Cu(3mba)(2)(H2O)(2)(tmeda)](2) (4-mbaH = 4-methylbenzoic acid, 3-mbaH = 3-methylbenzoic acid, tmeda = N,N,N',N'-tetramethylethyleneamine) were synthesized. The structures and properties of the complexes were determined by X-ray single crystal diffraction method and FT-IR spectroscopy. While the crystal packing of the complex 1 is stabilized by C-H center dot center dot center dot O hydrogen bonds, in the complex 2, the molecules are connected to each other by C-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds. The optimized structures were formed using density functional theory (DFT) at the B3LYP level within the 6-311G(d,p) and LAN2DZ basis sets. Their Hirshfeld surface analyses were performed for the detailed investigation of all the contacts involved in the crystal packing. 2D fingerprint plots and Hirshfeld surface analyses signify important interactions in the crystal packing [H center dot center dot center dot H (64.2%), C center dot center dot center dot H/H center dot center dot center dot C (21.1%) and O center dot center dot center dot H/H center dot center dot center dot O (14.7%) contacts for [Cu(4-mba) 2(tmeda)], while [Cu(3-mba)(2)(H2O)(2)(tmeda)] showed H center dot center dot center dot H (67.3%), C center dot center dot center dot H/H center dot center dot center dot C (21.8%) and O center dot center dot center dot H/H center dot center dot center dot O (10.9%) contacts]. (C) 2021 Elsevier B.V. All rights reserved.