Studying of frequencies, normal modes of vibration and electronic charge densities of 5radialene molecule
Other Title(s)
دراسة ترددات الإهتزاز و الإحداثيات الداخلية و كثافة الشحنة الإلكترونية لجزئية 5 راديالين
Joint Authors
Kubbah, Rihab Majid
Samawi, Khalidah Ubayd
Source
Issue
Vol. 54, Issue 4 (31 Dec. 2013), pp.753-760, 8 p.
Publisher
University of Baghdad College of Science
Publication Date
2013-12-31
Country of Publication
Iraq
No. of Pages
8
Main Subjects
Topics
Abstract AR
تضمن البحث استخدام إحدى طرق ميكانيك الكم التقريبية شبه التجريبية Semi-empirical method (parameter model 3 (PM3) و طريقة DFT (6-311G/ B3LYP) الأساسية غير التقريبية باستخدام برنامج Gaussian-03 في حساب و تصنيف ترددات اهتزاز طيف الأشعة تحت الحمراء لجزئية 5Radialene و بعدد 3N-6 و تشخيصها تكافؤيا و تماثليا، مع بعض الصفات الفيزياوية كحرارة التكوين و الطاقة الكلية و عزم ثنائي القطب و الفرق الطافي ΔEHOMO-LUMO –إلخ، عند الشكل الهندسي التوازني.
تم الحصول على القيم الآتية لترددات الاهتزاز وفق نظرية دوال الكثافة DFT : CH2 str.
(3016-3098 cm-1), C=C str.
(1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1).
δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (14-805cm-1).
و على القيم الآتية وفق طريقة الحساب التقريبية PM3 : CH2 str.
(3124-3138cm-1), C=C str.
(1873-1939cm-1), ring (C-C str.) (1289-1430cm-1).
δCH2 (946-1503cm-1), (δCCC) (549-777cm-1), γCH2 (673-1007cm-1) and γring (γCCC) (54-785cm-1).
كما تم حساب و دراسة توزيع الكثافة الإلكترونية على ذرات هذه الجزئية.
Abstract EN
PM3 and DFT (6-311G / B3LYP) level calculations were carried out for the 5Radialene molecule, which is exhibit D5h symmetry.
The obtained equilibrium geometry was applied for the calculation of all 3N−6 vibration frequencies, and for the analysis of its normal coordinates and symmetry species, in addition to some physical properties such as heat of formation, total energy, dipole moment and energy difference of HOMO and LUMO levels (ΔELUMO-HOMO), using Gaussian-03 program.
The so calculated frequencies according to DFT (6-311G / B3LYP) fall in the ranges CH2 str.
(3016-3098 cm-1), C = C str.
(1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1).
δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (14-805cm-1), and according to PM3 fall in the ranges CH2 str.
(3124-3138cm-1), C = C str.
(1873-1939cm-1), ring str.
(C-C str.) (1289-1430cm-1).
δCH2 (946-1503cm-1), (δCCC) (549-777cm-1), γCH2 (673-1007cm-1) and γring (γCCC) (54-785cm-1).
Other interesting correlations were also be obtained for the frequencies of similar vibrations.
Distribution of electronic charge density on atoms of 5Radialene molecule were also calculated and studied.
American Psychological Association (APA)
Kubbah, Rihab Majid& Samawi, Khalidah Ubayd. 2013. Studying of frequencies, normal modes of vibration and electronic charge densities of 5radialene molecule. Iraqi Journal of Science،Vol. 54, no. 4, pp.753-760.
https://search.emarefa.net/detail/BIM-342070
Modern Language Association (MLA)
Kubbah, Rihab Majid& Samawi, Khalidah Ubayd. Studying of frequencies, normal modes of vibration and electronic charge densities of 5radialene molecule. Iraqi Journal of Science Vol. 54, no. 4 (2013), pp.753-760.
https://search.emarefa.net/detail/BIM-342070
American Medical Association (AMA)
Kubbah, Rihab Majid& Samawi, Khalidah Ubayd. Studying of frequencies, normal modes of vibration and electronic charge densities of 5radialene molecule. Iraqi Journal of Science. 2013. Vol. 54, no. 4, pp.753-760.
https://search.emarefa.net/detail/BIM-342070
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 759-760
Record ID
BIM-342070