Scholarlink

<p>Five thiazolidine amides, including several substituents, were studied for their possible activity in nonlinear optical applications using quantum chemical calculations at multiple levels. Several properties, including linear and nonlinear optical properties, HOMO and LUMO energies, energy gap, and reactivity parameters, have been calculated and analyzed. High first hyperpolarizability <i>β</i><sub>tot</sub> up to 1217.15 and 1546.58 a.u. was obtained for the thiazolidines with chlorine <b>THA@Cl</b> and two fluorines <b>THA@FF</b>, respectively, suggesting strong nonlinear optical activity. A direct correlation was achieved between the <i>β</i><sub>tot</sub> and the energy gap <i>E</i><sub>g</sub> and between the <i>β</i><sub>HRS</sub> and <i>β</i><sub>//</sub>. The study indicates that the frontier molecular surfaces play an important role in the high qualitative interpretation of the chemical reactivity of these thiazolidines. Frontier molecular orbitals show that the HOMO density is located over thiazolidine and phenyl rings, and the LUMO isodensity is shifted towards the phenyl attached with electron acceptor groups. <b>THA@Cl</b> and <b>THA@FF</b> could be suggested as potential high-performance optoelectronic materials.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Structure-optical, linear and nonlinear optical properties relationship in thiazolidine-amides

  • 期刊论文

  • 发表日期：

    2025年12月1日

查看全文
  • Mostefa Boumediene,
  • Benamar Baroudi,
  • Toufik Bensafi,
  • Djebar Hadji

摘要

Five thiazolidine amides, including several substituents, were studied for their possible activity in nonlinear optical applications using quantum chemical calculations at multiple levels. Several properties, including linear and nonlinear optical properties, HOMO and LUMO energies, energy gap, and reactivity parameters, have been calculated and analyzed. High first hyperpolarizability βtot up to 1217.15 and 1546.58 a.u. was obtained for the thiazolidines with chlorine THA@Cl and two fluorines THA@FF, respectively, suggesting strong nonlinear optical activity. A direct correlation was achieved between the βtot and the energy gap Eg and between the βHRS and β//. The study indicates that the frontier molecular surfaces play an important role in the high qualitative interpretation of the chemical reactivity of these thiazolidines. Frontier molecular orbitals show that the HOMO density is located over thiazolidine and phenyl rings, and the LUMO isodensity is shifted towards the phenyl attached with electron acceptor groups. THA@Cl and THA@FF could be suggested as potential high-performance optoelectronic materials.