Pm3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings : 1, 3, 4-oxadiazole and 1, 3, 4-thiadiazole
Author
Source
Iraqi National Journal of Chemistry
Issue
Vol. 2012, Issue 45 (31 Mar. 2012), pp.30-44, 15 p.
Publisher
University of Babylon College of Sciences
Publication Date
2012-03-31
Country of Publication
Iraq
No. of Pages
15
Main Subjects
Abstract AR
استعملت طريقة الحساب pm3 التقريبية شبة التجريبية المحملة في برنامج كاوس -03 لإيجاد الشكل الهندسي المستقر و عزم ثنائي القطب و الكثافات الإلكترونية و طاقة أعلى مدار ممتلئ و طاقة اوطأ مدار فارغ و كذلك المعطيات الثرموداينمكية a°وu°,h°,s°,g° لإثنى عشر من المركبات الجديدة الحاوية على حلقتي 1,3,4 الأوكسازول و 1,3,4 الثايادايزول في نفس المركب.
وأخيرا تمت دراسة الأصرة الهيدروجينية ضمن المركب الواحد .
وتبين أن مثل هذه الأصرة في المركب المتضمن مجموعة no2 تمثل أقوى الأواصر مقارنة بمثيلاتها في باقي المركبات في هذه الدراسة.
Abstract EN
The PM3 semi empirical MO method within the Gaussian 03 program was used to study twelve newly synthesis compounds (1-12) along with the parent compound, 1, incorporating two heterocyclic 1, 3, 4-oxadiazole and 1, 3, 4-thiadiazole rings were studied theoretically using .
The geometric parameters, dipole moments, electron densities, HOMO and LUMO energies and thermodynamics data U, H, S, G, and A of these compounds were reported.
Finally, the intra molecular hydrogen bonding interaction between oxygen and hydrogen atoms within the same compound was discussed .It was shown that the compound with the NO2 substituent has the stronger intra hydrogen bonding interaction.
American Psychological Association (APA)
Ali, Jafar H.. 2012. Pm3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings : 1, 3, 4-oxadiazole and 1, 3, 4-thiadiazole. Iraqi National Journal of Chemistry،Vol. 2012, no. 45, pp.30-44.
https://search.emarefa.net/detail/BIM-303958
Modern Language Association (MLA)
Ali, Jafar H.. Pm3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings : 1, 3, 4-oxadiazole and 1, 3, 4-thiadiazole. Iraqi National Journal of Chemistry No. 45 (2012), pp.30-44.
https://search.emarefa.net/detail/BIM-303958
American Medical Association (AMA)
Ali, Jafar H.. Pm3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings : 1, 3, 4-oxadiazole and 1, 3, 4-thiadiazole. Iraqi National Journal of Chemistry. 2012. Vol. 2012, no. 45, pp.30-44.
https://search.emarefa.net/detail/BIM-303958
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 43-44
Record ID
BIM-303958