Benner
أ .د سعد عزيز حسـوة ( أستاذ )
كلية التربية للبنات - الكيمياء
[email protected]
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Theoretical Study of (5z ,5ˉz) - 2,2- - methylene bis (3 (5mercapto1,3,4Thiadazole-2-yal)-2-(methyl-2,3-dihydro- 1,3-oxazepine- 4,7-dione) by IR and 1H-NMR Parameters
تحميل
بحث النوع:
علوم التخصص العام:
Saad A Hassan اسم الناشر:
/ اسماء المساعدين:
الجهة الناشرة:
ISSN: 2249-3387  
2016 سنة النشر:

الخلاصة

ABSTRACT Geometry optimization calculations for (5z,5ˉz)-2,2ˉ- methylene bis (3-(5-mercapto-1 ,3,4Thiadazole-2-yal)-2-(methyl -2,3-dihydro-1,3-oxazepine-4,7-dione), B, is carried out to establish adirect correspondencebetweenexperimental and theoret ical by using density functional theory(DFT) with B3LYP/6-31G. The theoretical IR and 1H-NMR for the same molecule are performedat the same level of theory. These data suggest that the spectra of the thiadazo are consistent withthe thiadazole architecture proposed by Abbas and co-workers. The investigation of HOMO andLUMO approved that this molecule is very suitable to be a semiconductor material because it'shave a very low energy band gap equal to 0.13 628 ev.