Comparative spectroscopic and DFT calculations of binary and ternary complexes derived from 4-allyl-1-(2-hydroxybenzoyl) thiosemicarbazide (L1) and 2,2′-dipyridyl

Comparative Studies of Some Novel Cu(II) Polymeric Complexes Derived from Cyanoacetylhydrazine (CAH; L). The Role of Solvents Used on the Structure and Geometry of the Isolated Cu<sup>2+</sup> Complexes

“…1) The negative values of both E HOMO and E LUMO and their neighboring orbitals (Table 3) indicate that the molecules are stable [22].…”

Comparative studies between 4-allyl-, 4-phenyl- and 4-ethyl-1-(2-hydroxybenzoyl) thiosemicarbazides and the synthesis, characterization and DFT calculations of binary and ternary complexes derived from 4-ethyl (L1) and 2,2′-dipyridyl

“…4-Ethyl-1-(2-hydroxybenzoyl) thiosemicarbazide (L 1 ) was synthesized similar to these described earlier in our previous work [20,21] but using ethyl isothiocyanate. L 1 was checked by its melting point (217-218°C) and TLC.…”

“…The biological activity of L 1 and two metal complexes were tested against DNA. Moreover, comparative studies between our previous works of 4-allyl-and 4-phenyl-4-(2-hydroxybenzoyl) thiosemicarbazides [20,21] have been studied. Finally, we focused our attention to study the role and behavior of ethyl, phenyl and/or allyl attached in the 4-position of the thiosemicarbazide moiety on the geometry of complex formation as well as on the reactivity toward DNA.…”

2-Formilpiridin N(4)-Metil Tiyosemikarbazon Ve 2-Asetilpiridin N(4)-Etil Tiyosemikarbazon Moleküllerinin Teorik Olarak İncelenmesi

“…Bilgisayar destekli teorik hesaplamalar, FT-IR, NMR, UV, elektronik ve lineer olmayan optik özellikleri üzerine olup detaylı incelemeler Yoğunluk Fonksiyonel Teorisi (DFT) ile desteklenmiştir. [7][8][9][10].…”