| Yazarlar |
Hamit Alyar
Çankırı Karatekin Üniversitesi, Türkiye |
|
Alyar Saliha
|
Prof. Dr. Neslihan ÖZBEK
Ahi Evran Üniversitesi, Türkiye |
| Özet |
| Conformational analysis of the tricyclic Schiff base chelate complex N,N'-pentamethylenebis(salicylideneiminato)manganese(II) is performed by means of the molecular mechanic (MM+), semi-empirical PM3 and density functional (B3LYP/LanL2DZ) methods, respectively. Eight starting structures of the complex are minimized. The structures of the three lowest minimum energy conformations of cyclooctane, boat-chair (bc), chair-chair (cc) and boat-boat (bb), are used as initial approximations to the geometry of the eight-membered chelate ring. The absolute-MEC (Mn-bc4) and the most unstable one (Mn-bb) originate from the boat-chair-shaped form of the eight-membred cycle, differing in the position of the metal atom. After the conformational analysis of the tricyclic Schiff base chelate complex, nonlinear optical properties and optical band gap (E HOMO-LUMO) were calculated with B3LYP/LanL2DZ level of theory for all conformations. The frontier molecular orbital calculations clearly show the inverse relationship of optical band gap (EHOMO-LUMO) with the total static hyperpolarizability. |
| Anahtar Kelimeler |
| Conformational analysis | Hyperpolarizability | Manganese | Salicylideneimine | Schiff base |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal Of Optoelectronıcs And Advanced Materıals |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 03-2012 |
| Cilt No | 14 |
| Sayı | 3 |
| Sayfalar | 323 / 328 |
