Substituent effect on Mulliken charges (qM) of flour atom in 4-X-phenyl-G-phenyl-4'-F system
Other Title(s)
تأثير المعوض على شحن الموليكن لذرة الفلور في 4 -X-phenyl-G-phenyl-4'-F
Author
Source
Issue
Vol. 24, Issue 1C (31 Aug. 2006), pp.55-71, 17 p.
Publisher
University of Basrah College of Science
Publication Date
2006-08-31
Country of Publication
Iraq
No. of Pages
17
Main Subjects
Abstract AR
حسبت شحن الموليكن (qM)) لذرة الفلور لتسع سلاسل من 4'-X-substitued-4-fluorobiphenyl و كذلك للمركبات ذات الصيغة العامة 4-X-phenyl-G-phenyl-4'-F باستخدام نظرية الإوربتالات الجزيئية و بالطريقتين الشبه تجريبية AM1 و PM3.
أجريت تحليل ترابطي لشحن الموليكن للفلور بوساطة الطريقتين مع 19F SCS بشكل منفصل.
أوضحت النتائج بان طريقة AM1 كانت بشكل عام أفضل من طريقة PM3.
كما اجري التحليل الترابطي مع الموديلات الثنائية لرينولدز و سواين و تافت.
إنموذج تافت كان الأفضل من بين الإنموذجات الثنائية المستخدمة.
تأثيري المجال و الرنين كانا اعتياديا في حين كانا عكسية لــ13F SCS.
Abstract EN
Mulliken charges (qM) of F atom in eight series of 4'-X-substitued-4- fluorobiphenyl of the general structure 4-X-phenyl-G-phenyl-4'-F have been calculated by using semi-empirical molecular orbital theory at the level of AM1 and PM3.
Fluorine Mulliken charges (qM) that calculated by the two methods for each series were correlated separately vs.
19F SCS.
The results revealed that the AM1 method were generally better than PM3 method.
Fluorine Mulliken charges (qM) correlated with three DSP models : Reynolds, Swain and Taft.
The Taft’s model was statistically more accurate.
The field effect and resonance were normal for fluorine (qM), whereas for 19F SCS were reverse.
American Psychological Association (APA)
Salih, Basil Abd al-Mahdi. 2006. Substituent effect on Mulliken charges (qM) of flour atom in 4-X-phenyl-G-phenyl-4'-F system. Basrah Journal of Science،Vol. 24, no. 1C, pp.55-71.
https://search.emarefa.net/detail/BIM-276246
Modern Language Association (MLA)
Salih, Basil Abd al-Mahdi. Substituent effect on Mulliken charges (qM) of flour atom in 4-X-phenyl-G-phenyl-4'-F system. Basrah Journal of Science Vol. 24, no. 1-C (2006), pp.55-71.
https://search.emarefa.net/detail/BIM-276246
American Medical Association (AMA)
Salih, Basil Abd al-Mahdi. Substituent effect on Mulliken charges (qM) of flour atom in 4-X-phenyl-G-phenyl-4'-F system. Basrah Journal of Science. 2006. Vol. 24, no. 1C, pp.55-71.
https://search.emarefa.net/detail/BIM-276246
Data Type
Journal Articles
Language
English
Notes
Includes appendices : p. 67-71
Record ID
BIM-276246
