Synthesis, crystal structure, Hirshfeld surface and DFT studies of ([Cu(3-ptp) 2 (p-TS) 2 ]) from decomposition of tosylhydrazone

Murat Çinarlı; Çiğdem Yüksektepe Ataol; Murat Taş; Hümeyra Batı

doi:10.1016/j.molstruc.2018.05.047

Synthesis, crystal structure, Hirshfeld surface and DFT studies of ([Cu(3-ptp) 2 (p-TS) 2 ]) from decomposition of tosylhydrazone

Yazarlar
Dr. Öğr. Üyesi Murat ÇINARLI Kurum Bilgileri Sağlık Hizmetleri Meslek Yüksekokulu Tıbbi Hizmetler ve Teknikler İlk ve Acil Yardım Pr Özgeçmiş Sayfası İletişim Bilgileri: Ahi Evran Üniversitesi, Türkiye
Çiğdem Yüksektepe Ataol Çankırı Karatekin Üniversitesi, Türkiye
Murat Taş Ondokuz Mayıs Üniversitesi, Türkiye
Hümeyra Batı Ondokuz Mayıs Üniversitesi, Türkiye

Özet

(3-ptp) and (p-TS) compounds are formed by decomposition of the tosylhydrazone ligand (LH). A mechanism for the decomposition of tosylhydrazone is proposed. The compounds formed by the decomposition coordinated to Cu(II) and its octahedral complex is formed. The single-crystal X-ray structure of the [Cu(3-ptp)2(p-TS)2] complex is reported by X-ray diffraction method and it is characterized by 1H NMR technique. The [Cu(3-ptp)2(p-TS)2] complex is monoclinic crystal system and P 21 space group and contains two molecules in the unit cell (Z = 2, a = 8.09750(10) Å b = 24.1689(4) Å c = 8.9547(2) Å β = 98.4070(10)°). In addition to the experimental X-ray analysis of the complex, the molecular structure of the complex was studied theoretically by using DFT of the computational chemistry methods. The complex is optimized with the B3LYP/6–31G method. In addition, molecular electrostatic potential mapping and the global reactivity parameters were obtained and the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine was investigated by using the ECT (electrophilicity-based charge transfer) method and ΔN (charge transfer). Hirshfeld surface of Cu(II) complex was investigated and the interaction energies between the molecules participating in the C–H⋯O interactions in the complex structure were calculated by CE-HF energy model, and the energy values were found to be −212.01 and −73.07 kJ mol−1.

Anahtar Kelimeler

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı	Journal of Molecular Structure
Dergi ISSN	0022-2860
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce
Basım Tarihi	10-2018
Cilt No	1169
Sayfalar	59 / 67
Doi Numarası	10.1016/j.molstruc.2018.05.047
Makale Linki	http://linkinghub.elsevier.com/retrieve/pii/S0022286018306136

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
SCOPUS	15
Google Scholar	18

Synthesis, crystal structure, Hirshfeld surface and DFT studies of ([Cu(3-ptp) 2 (p-TS) 2 ]) from decomposition of tosylhydrazone

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Synthesis, crystal structure, Hirshfeld surface and DFT studies of ([Cu(3-ptp) 2 (p-TS) 2 ]) from decomposition of tosylhydrazone

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