Etude structurale des composés organiques à transfert de charges: Approche expérimentale et modélisation moléculaire

الموضوعات

علوم تطبيقية وتكنولوجية

الملخص

We explored in this study the crystal structure determination of Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one. The crystal structure has been determined by X-ray diffraction. The compound crystallizes in the monoclinic system with space group P21/n and cell parameters: a = 9.4094(10), b = 9.3066(10), c = 20.960(2) Å, β=99.0375(10)°, V = 1812.7(3)Å3 and Z = 4. The structure has been refined to a final R = 0.05 for 2083 observed reflections. The molecule in crystal exhibits intermolecular hydrogen bond of type C–H…O, C–H…N and C–H…S. Ab initio calculations were also performed at Hartree–Fock and density functional theory levels. The full HF and DFT geometry optimization was carried out using 6-31G(d,p) basis set. The observed molecular structure is compared with that calculated by both HF and DFT methods. The optimized geometry of the title compound was found to be consistent structure determined by X-ray diffraction.

روابط وملفات

التعريف والنوع

رقم الوثيقة

0a9b4f29-bf7b-450f-b11f-1811eca2ff74

رقم العقد

0

نوع الوسائط

Crawler

نوع المحتوى

الرسائل العلمية

صيغة المصدر

رسائل دكتوراة

نوع الملف

word

أسماء الملفات

212709_1.docx, 212709_2.docx, 212709_3.docx, 212709_4.docx, 212709_5.docx, 212709_6.docx, 212709_7.docx, 212709_8.docx, 212709_9.docx

بيانات النشر

ألقاب المؤلفين

[{"name_ar":"manel boulakoud","title_ar":"اعداد","title_en":"Preparation"}]

اللغة

French

المصدر والدورية

اسم المصدر

Etude structurale des composés organiques à transfert de charges: Approche expérimentale et modélisation moléculaire

المحتوى والصفحات

عدد الصفحات

0

إشراف وإعداد

الإعداد

manel boulakoud

الاقتباسات الببليوغرافية