دراسة الخصائص غير الخطي ة (قابلية الاستقطاب المفرط الأول والثاني) لجزيء نيترو ثينو [3،2-ب] ثيوفين-فوليرين (C20)
DOI:
https://doi.org/10.21123/bsj.2023.8659الكلمات المفتاحية:
نظرية الكثافة الوظيفية، تأثير كير، تأثير بوكل، التوليد التوافقي الثاني، التوليد التوافقي الثالثالملخص
في هذه الدراسة، تم فحص الخصائص البصرية غير الخطية (NLO) لجزيء نيترو-ثينو [3،2-ب] ثيوفين-فوليرين (C20) بشكل منهجي باستخدام طرق نظرية الكثافة الوظيفية (DFT) على مستوىB3LYP مع مجموعة الأساس 6-31+G(d,p). يرتبط الفوليرين (المتبرع بالإلكترون) مع ثينو [3،2-ب] ثيوفين (π- جسر مترافق)، مما يشكل إطارًا لنقل الشحنة، والنيترو هو متقبل قوي للإلكترون. تمت دراسة الخصائص الديناميكية للجزيء، بما في ذلك فرط الاستقطاب الأول والثاني، مما أدى إلى التوليد التوافقي الثاني β(-2ω; ω,ω) والتوليد التوافقي الثالث γ(– 2ω; ω, ω, ω)، وتأثير β(-ω; ω,0)Pockels، وتأثيرKerr γ(–ω; ω, 0, 0), هي فهارس تقييم مهمة لإنشاء مواد لاخطية. يُظهر الجزيء استجابات لاخطية ممتازة، وهي فهارس تقييم مهمة لإنشاء مواد لاخطية. حيث وجد أن أعلى استجابة خطية للمعلمات أعلاه عند الطول الموجي 455.6 نانومتر. تكشف أطياف الامتصاص أن هذه الجزيئات لها مناطق شفافة تحت الحمراء وجزيئات لاخطية جديدة. لذلك، فإن ربط nitro-thieno [3،2-b] ثيوفين بالفوليرين (C20) هو طريقة فعالة لتصميم جزيئات لاخطية عالية الأداء.
Received 26/02/2023,
Revised 19/05/2023,
Accepted 21/05/2023,
Published Online First 20/11/2023
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