A theoretical study on a chiral coordination of silver(i) with saccharinate and pyridine [ Ag (sac) (py) ]
Joint Authors
Pekparlak, Asli
Avci, Davut
Atalay, Yusuf
Celik, Tuncer
Source
The Arabian Journal for Science and Engineering. Section A, Science
Issue
Vol. 35, Issue 2A (31 Jul. 2010), pp.228-234, 7 p.
Publisher
King Fahd University of Petroleum and Minerals
Publication Date
2010-07-31
Country of Publication
Saudi Arabia
No. of Pages
7
Main Subjects
Topics
Abstract AR
تم تنفيذ تعيينات للهندسة الجزيئية، و الترددات عادية النسق و اهتزازاتها المناظرة لمنومر تنسيق مراوان فضة مع سكارينات و بيردين [Ag(sac)(py)] في الحالة الأرضية باستخدام مستويات HF و B3LYB نظرية و LanL2DZ كمجموعة أساس، حيث كانت أطوال و زوايا الروابط المثلى تتفق بشكل جيد و نتائج الأشعة السينية.
إن أطياف الاهتزاز للمركب المذكور أعلاه تم حسابها بطرق HF و DFT أنتجت أعداد اهتزاز موجية و شدة اهتزازات بدقة سمحت بتعيينات اهتزازية يعتمد عليها.
و قد تمت دراسة المركب المذكور نظريا في منطقة 4000 – 200 سم1- و تم عمل تعيين لكل الحزم الملاحظة.
و قد أظهر تحليل الأشعة تحت الحمراء وجود تلازم بين الأطياف و الشكل البنائي.
و تم أيضا حساب طاقات المدارات الجزيئية التخومية للمركب المذكور باستخدام مستويات HF و B3LYP/LanL2DZ.
Abstract EN
The molecular geometry, the normal mode frequencies, and corresponding vibrational assignments of chiral coordination monomer silver (I) with saccharin ate and pyridine [Ag (sac) (py)] in the ground state were performed by HF and B3LYP levels of theory using the LanL2DZ basis set.
The optimized bond lengths and bond angles are in good agreement with the x-ray data.
The vibrational spectrum of the title compound, which is calculated by HF and DFT methods, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments.
The title compound [Ag (sac)(py)] has been studied theoretically in the 4000–200 cm-1 region and the assignment of all the observed bands was made.
The analysis of the infrared spectra indicates that there are some structure–spectra correlations.
Also, the molecular frontier orbital energies of the title compound have been calculated using HF and B3LYP / LanL2DZ levels.
American Psychological Association (APA)
Pekparlak, Asli& Avci, Davut& Atalay, Yusuf& Celik, Tuncer. 2010. A theoretical study on a chiral coordination of silver(i) with saccharinate and pyridine [ Ag (sac) (py) ]. The Arabian Journal for Science and Engineering. Section A, Science،Vol. 35, no. 2A, pp.228-234.
https://search.emarefa.net/detail/BIM-308391
Modern Language Association (MLA)
Pekparlak, Asli…[et al.]. A theoretical study on a chiral coordination of silver(i) with saccharinate and pyridine [ Ag (sac) (py) ]. The Arabian Journal for Science and Engineering. Section A, Science Vol. 35, no. 2A (Jul. 2010), pp.228-234.
https://search.emarefa.net/detail/BIM-308391
American Medical Association (AMA)
Pekparlak, Asli& Avci, Davut& Atalay, Yusuf& Celik, Tuncer. A theoretical study on a chiral coordination of silver(i) with saccharinate and pyridine [ Ag (sac) (py) ]. The Arabian Journal for Science and Engineering. Section A, Science. 2010. Vol. 35, no. 2A, pp.228-234.
https://search.emarefa.net/detail/BIM-308391
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 234
Record ID
BIM-308391