Tez detayları

Lüminesans azalakton türevleri üzerinde kuantum kimyasal çalışmalar = Quantum chemical studies on luminescence azalactone derivatives

Yazarlar:

Karaüç, Duygun

Yayıncı:

Eskişehir Osmangazi Üniversitesi

Ana Başlıklar:

Kimya ve ilgili bilimler

Belge Tipi:

Tezler

Program Tipi:

Yüksek Lisans

Yayın Tarihi:

12/2004

Belge Dili:

Türkçe

Document ID (Org No.):

2000078152

Anahtar sözcükler:

Kimya

Özet

SUMMARYSome azalactone derivatives, which possess luminesence character wereexamined theorically along with their physical, chemical and spectral properties, theobtained results were compared with experimental data.Proton affinities (PA), acidity constants (pKa), relative stabilities (RS) andisomeric equibilirium constants for AM1, PM3 and PM5 methods were founded byusing the calculated physical and chemical properties. In order to determine the activesite of molecules in protonation reaction of molecules, HOMO density, electron frontierdensity (FMO) and superdelecolizability were computed. In isomeric equilibra wasassigned by using this values and it is found that azo protonation is more favourablethan oxo protonation.The most appropriate values for obseved UV spectrum were obtained fromCNDO2 method and IR spectrum were from PM5 calculated results. Then thecomments were focused on the results from these method.

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Tez detayları

Lüminesans azalakton türevleri üzerinde kuantum kimyasal çalışmalar = Quantum chemical studies on luminescence azalactone derivatives

Yazarlar: Karaüç, Duygun

Yayıncı: Eskişehir Osmangazi Üniversitesi

Ana Başlıklar: Kimya ve ilgili bilimler

Belge Tipi: Tezler

Program Tipi: Yüksek Lisans

Yayın Tarihi: 12/2004

Belge Dili: Türkçe

Document ID (Org No.): 2000078152