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Register a new userTheoretical Calculations of Electronic Structure and Properties of Pyrromethene Laser Dye and Related Materials
دراسة نظرية للبنية الإلكترونية و خواص مادة الليزر الصباغي بايرومثيين و المواد الشبيهة
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أُجريت الحسابات النظرية باستخدام نظرية التابعية للكثافة و بالطريقتين نصف التقربية و initio-Ab لمادة الصباغ الليـزري البـايرومثيين و المركبـات المرتبطـة بـه chromophore-PM, 4m-PM .PM597, PM567, PM 650, PM546, أجرينا الحسابات النظرية باستخدام DFT, AM1, DFT- TD و CIS للسوية الأرضية و المثـارة الأولى لمواد صبغات ليزر منتقاة. و حصلنا على الهندسة المثلى للجزيئات و طيف UV و IR و الانتقال بين السوية الأرضية S0 و المثارة S1 فضلاً عن HOMO و LOMO و خواص أخرى.
Theoretical calculations using density functional theory (DFT) both on semi empirical and Ab initio levels have been carried out for pyrromethene laser dye and related compounds (PM-chromophore, PM-4m, PM 546, PM650 PM 567 and PM597). We carried out theoretical calculations using DFT, AM1, TDDFT and CIS on ground and excited states for the selected laser dye materials, we obtained the optimized geometry of the molecules, UV, IR spectrum, and the transition between the ground S0 and the first excited S1 states exclusively, the HOMO and LUMO states and other properties.
References used
Duarte, F. J. (1995). Tunable Lasers Handbook, Research Laboratories Rochester, New York
PhilHOlee. (2008). Synthesis of 4,4-Difluoro-4-bora-3a,4a-diaza-s-indacene Dyes Bearing New Aryl Substituents, Bull. Korean Chem. Soc, Vol. 29, No. 1 261
Bushmann, V., Weston, K. D., Sauer, M. (2003). Spectroscopic Study and Evaluation of Red, Absorbing Fluorescent Dyes, Bioconjugate Chem. 14, 195
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