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HAMİT ALYAR1,* , SALİHA ALYAR2, NESLİHAN ÖZBEK3
Affiliation
- Department of Physics, Faculty of Science, Çankırı Karatekin University, TR-18100 Çankırı, Turkey
- Department of Chemistry, Faculty of Science, Çankırı Karatekin University, TR-18100 Çankırı, Turkey
- Department of Primary Education, Faculty of Education, Ahi Evran University, TR-40100 Kırşehir, Turkey
Abstract
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 (EHOMO-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..
Keywords
Manganese, Salicylideneimine, Conformational analysis, Schiff base, Hyperpolarizability.
Submitted at: Jan. 17, 2012
Accepted at: April 11, 2012
Citation
HAMİT ALYAR, SALİHA ALYAR, NESLİHAN ÖZBEK, Conformational analysis and nonlinear optical properties of the N, N'-pentamethylenebis(salicylideneiminato)manganase(II) complex, Journal of Optoelectronics and Advanced Materials Vol. 14, Iss. 3-4, pp. 323-328 (2012)
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