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Register a new userTheoretical Study of Selected Laser Dye Materials
دراسة نظرية لبعض مواد أصبغة الليزر
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Damascus University ورقة بحثية
Publication date
2011
fields
Physics
and research's language is
العربية
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Shamra Editor
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قمنا في هذا العمل بحساب الخواص الإلكترونية للتركيب الجزيئي لصباغ الكومارين فـي الـسويتين الأرضية و المهيجة باستخدام نظرية التابعية للكثافة و التأثير المتبادل للتشكيلات في السويات الأحادية، كما حسبنا الطيف الاهتزازي (IR) و طيف الامتصاص (Vis/UV) و المدارات الجزيئية و فجوة الطاقـة. كمـا استخدمنا في حساباتنا محلات مختلفة مثل الايتانول و الماء و الميثانول و الأسـتونترل (ACN) و أكـسيد كبريت ثنائي ميثل (DMSO) و الأسيتون و ثنائي كلور الميثان، لمقارنة طيف الامتـصاص الالكترونـي. قورنت نتائجنا الحسابية بالقيم التجريبية.
In this work, theoretical calculation of the ground and excited state of coumarin compounds are performed using DFT-B3LYP and CIS methods with 6-31G basis set. IR spectrum, UV/Vis spectrum, molecular orbitals and energy gap are calculated. We use different solvents ethanol, methanol, water, acetonitrile (ACN), dimethyl sulfoxide (DMSO), acetone, and dichloromethane to compare values of UV/Vis absorption spectra. Then the calculated results are compared with the experimental values.
References used
Georgieva, Trendafilova, N., Aquino, A. and Lischka, H. (2005). Excited State Properties of 7-Hydroxy-4-methylcoumarin in the Gas Phase and in Solution. A Theoretical Study, J. Phys. Chem. October 19
Freeman, H.S. and Peters, A. T. (Editors). (2000). Colorants for Non-Textile Applications, Elsevier Science B.V
Weber, M. J. (2001). Handbook of Lasers, Lawence Berkeley National Laboratory, Univ. of California, Berkeley, California
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