Study of spectroscopic and vibrational properties of the phthalocyanine molecule (C32 H18 N8) and magnesium phthalocyanine (C32 H16 MgN8) by using quantum programs
Other Title(s)
دراسة الخصائص الطيفية والاهتزازية للجزيئات الفثالوسيانين (C32 H18 N8) والفثالوسيانين-المغنيسيوم (C32 H16 MgN8) باستخدام برامج الكم
Joint Authors
Muhammad, Abd al-Hakim Shakur
Muhammad, Sarah Ibrahim
Source
Kirkuk University Journal-Scientific Studies
Issue
Vol. 15, Issue 2 (30 Jun. 2020), pp.45-62, 18 p.
Publisher
Kirkuk University College of Science
Publication Date
2020-06-30
Country of Publication
Iraq
No. of Pages
18
Main Subjects
Topics
Abstract AR
في هذه الدراسة تم حساب الخصائص الطيفية والاهتزازية باستخدام طريقة الشبه التجريبية، من خلال النتائج التي أظهرت طيف IR، أقل قيمة الطاقة الكلية لجزيئة (H2Pc) (-7049.071 Kcal ⁄ mol)للآصرة (C16-H41)، (-7049.07 Kcal ⁄ mol) للآصرة (C27-H43)، لجزيئة (MgPc) تساوي (-6974.54 Kcal ⁄ mol) للآصرة (C17-H42) وللأصرة (C28-H44)، والمسافة المتوازنة لكل جزيئة تساوي (r = ?eq = 1.09 A°).
تمت مقارنة النتائج النظرية والعملية لفجوة الطاقة، للجزيئة H2Pc كانت (5.67 eV)، (5.04 eV)، لجزيئة (5.043 eV) MgPc، (2.73 eV) على التوالي.
Abstract EN
In this paper calculation spectroscopic and vibrational properties using Semi-empirical method, through the results showed the IR spectra, the value of the lowest amount of total energy for H2Pc molecule was equal to (-7049.071Kcal / mol) for (C16-H41) and (-7049.07Kcal / mol) for (C27-H43), for MgPc molecule is equal to (-6974.54Kcal / mol) for (C17-H42) and (-6974.55Kcal / mol) for (C28-H44), and after that equilibrium distance is (r = ? eq = 1.09A°) for each molecule.
the theoretical and experimental results were compared to the energy gap, for H2Pc (5.67 eV), (5.04 eV), for MgPc (5.043 eV), (2.73 eV), respectively.
American Psychological Association (APA)
Muhammad, Abd al-Hakim Shakur& Muhammad, Sarah Ibrahim. 2020. Study of spectroscopic and vibrational properties of the phthalocyanine molecule (C32 H18 N8) and magnesium phthalocyanine (C32 H16 MgN8) by using quantum programs. Kirkuk University Journal-Scientific Studies،Vol. 15, no. 2, pp.45-62.
https://search.emarefa.net/detail/BIM-1037083
Modern Language Association (MLA)
Muhammad, Abd al-Hakim Shakur& Muhammad, Sarah Ibrahim. Study of spectroscopic and vibrational properties of the phthalocyanine molecule (C32 H18 N8) and magnesium phthalocyanine (C32 H16 MgN8) by using quantum programs. Kirkuk University Journal-Scientific Studies Vol. 15, no. 2 (Jun. 2020), pp.45-62.
https://search.emarefa.net/detail/BIM-1037083
American Medical Association (AMA)
Muhammad, Abd al-Hakim Shakur& Muhammad, Sarah Ibrahim. Study of spectroscopic and vibrational properties of the phthalocyanine molecule (C32 H18 N8) and magnesium phthalocyanine (C32 H16 MgN8) by using quantum programs. Kirkuk University Journal-Scientific Studies. 2020. Vol. 15, no. 2, pp.45-62.
https://search.emarefa.net/detail/BIM-1037083
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references: p. 60-62
Record ID
BIM-1037083
