The study of homo energy for showing the basicity and charges on nitrogen atoms obtained by the semiempirical and ab initio methods in aniline and substituted anilines
Joint Authors
Iddou, Abd al-Qadir
Labidi, Nura Sufyan
Djebaili, A.
Source
Journal of Saudi Chemical Society
Issue
Vol. 12, Issue 2 (30 Jun. 2008), pp.243-249, 7 p.
Publisher
Publication Date
2008-06-30
Country of Publication
Saudi Arabia
No. of Pages
7
Main Subjects
Topics
Abstract AR
تمت دراسة العلاقات التي تربط بين طاقة HOMO، القاعدية PKa و ثابت هامت (σ(P)) في الأنيلين و مستبدلات الأنيلين.
و وجد أن هناك علاقات خطية بين طاقات HOMO التي تم الحصول عليها بطرق AM1، HF / 3 – 21G و HF / 6 – 31 G و تم حساب PKa. و وجدت نفس العلاقات الخطية بين طاقات HOMO المتحصل عليها بهذه الطرق و ثابت هامت σ(p).
و بهذا يمكن اعتماد طاقة HOMO بدلا من PKa و σ(p) لاختيار المستبدلات في تفاعل عضوي.
و أمكن حساب شحنات ميليكان على ذرة النتروجين لعدة أنواع من الأنيلينات و مستبدلات الأنيلين، باستخدام طرق شبه تجريبية و Ab initio، و ربط قيمها بقيم PKa التجريبية للأمينات العطرية.
و وجد أن هناك علاقة مباشرة بين PKa و شحنات النتروجين.
Abstract EN
Relationships between the HOMO energy, basicity pKa and Hamett constant a^ sigma in aniline and substituted anilines.
A linear relationship was found between the HOMO energies obtained by the AM 1, HF / 3-21G and HF / 6-31G methods and pKa was found.
The same linear relationships were found between the HOMO energies obtained by these methods and o {p).
Thus, the HOMO energy can be adopted instead of pKa and a^ for choosing the substituents in organic reaction.
Mulliken charges on nitrogen atoms were calculated for several aniline and substituted anilines, utilizing the semi empirical and Ab initio methods, relating their values to experimental aromatic amine pKa.
Direct relation between pKa and nitrogen charges was found.
American Psychological Association (APA)
Labidi, Nura Sufyan& Djebaili, A.& Iddou, Abd al-Qadir. 2008. The study of homo energy for showing the basicity and charges on nitrogen atoms obtained by the semiempirical and ab initio methods in aniline and substituted anilines. Journal of Saudi Chemical Society،Vol. 12, no. 2, pp.243-249.
https://search.emarefa.net/detail/BIM-28208
Modern Language Association (MLA)
Labidi, Nura Sufyan…[et al.]. The study of homo energy for showing the basicity and charges on nitrogen atoms obtained by the semiempirical and ab initio methods in aniline and substituted anilines. Journal of Saudi Chemical Society (Jun. 2008), pp.243-249.
https://search.emarefa.net/detail/BIM-28208
American Medical Association (AMA)
Labidi, Nura Sufyan& Djebaili, A.& Iddou, Abd al-Qadir. The study of homo energy for showing the basicity and charges on nitrogen atoms obtained by the semiempirical and ab initio methods in aniline and substituted anilines. Journal of Saudi Chemical Society. 2008. Vol. 12, no. 2, pp.243-249.
https://search.emarefa.net/detail/BIM-28208
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 249
Record ID
BIM-28208
