Theoretical investigation and substituent effect on mulliken charge for compounds Z- [α- (p- substituted phenyl) β- (5- substituted 2- thienyl) acrylonitrile]
Author
al-Hazam, Hanan Abd al-Jalil Radi
Source
Issue
Vol. 2008, Issue 32 (31 Dec. 2008), pp.666-676, 11 p.
Publisher
University of Babylon College of Sciences
Publication Date
2008-12-31
Country of Publication
Iraq
No. of Pages
11
Main Subjects
Topics
Abstract AR
تم دراسة الخواص الالكترونية لثلاث سلاسل لمركبات : Z-[α-(p-substituted phenyl) β-(5-substituted 2-thienyl) acrylonitrile] ذو الصيغة الجزيئية Y-C2H2S-CH = C(CN)C6H4X OMe, حيث Me, H, Br = Y; Cl, OMe, Me, H, NO2 = X لطرق الشبة التجريبية PM3 حيث قيست شحن موليكان و طاقة الربط و حرارة التكوين و طاقة أعلى اوربيتال مملوء (هومو) و اوطا اوربيتال فارغ (لومو) و الطاقة الكلية و طاقة الإلكترون.
تم إجاز التحليل الترابطي لشحن موليكان لذرات CP, Cα, Co, Cβ, C2, C5 للسلاسل الثلاثة و باستخدام النموذج الثنائي رينولد فوجد على العموم أن هذه الذرات ترتبط ارتباط جيد مع هذا الأنموذج (رينولد).
Abstract EN
The structural and electronic properties of Z-[α-(p-substitutedphenyl) β-(5-substituted thienyl) acrylonitrile] of general formula Y-C2H2S-CH=C (CN) C6H4X (where X=Me, OMe, H, Cl, NO2, Y=H, Me, Br) have been investigated theoretically by using semi–empirical molecular orbital method at the level of PM3 theory.
The optimized structures relative binding energies, Mulliken charge, position of HOMO and LOMO, electronic energy and total energy were estimated.
Subsituent effect on Mulliken charge for CP, Cα, Co, Cβ, C2, and C5 have been done using dual substituent paramder DSP, Reynolds's model.
It was found that these atoms gave a good correlation with Reynold's model in three series.
American Psychological Association (APA)
al-Hazam, Hanan Abd al-Jalil Radi. 2008. Theoretical investigation and substituent effect on mulliken charge for compounds Z- [α- (p- substituted phenyl) β- (5- substituted 2- thienyl) acrylonitrile]. National Journal of Chemistry،Vol. 2008, no. 32, pp.666-676.
https://search.emarefa.net/detail/BIM-241438
Modern Language Association (MLA)
al-Hazam, Hanan Abd al-Jalil Radi. Theoretical investigation and substituent effect on mulliken charge for compounds Z- [α- (p- substituted phenyl) β- (5- substituted 2- thienyl) acrylonitrile]. National Journal of Chemistry No. 32 (2008), pp.666-676.
https://search.emarefa.net/detail/BIM-241438
American Medical Association (AMA)
al-Hazam, Hanan Abd al-Jalil Radi. Theoretical investigation and substituent effect on mulliken charge for compounds Z- [α- (p- substituted phenyl) β- (5- substituted 2- thienyl) acrylonitrile]. National Journal of Chemistry. 2008. Vol. 2008, no. 32, pp.666-676.
https://search.emarefa.net/detail/BIM-241438
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 676
Record ID
BIM-241438