Lüminesans azalakton türevleri üzerinde kuantum kimyasal çalışmalar
Quantum chemical studies on luminescence azalactone derivatives
- Tez No: 198830
- Danışmanlar: PROF. DR. CEMİL ÖĞRETİR
- Tez Türü: Yüksek Lisans
- Konular: Kimya, Chemistry
- Anahtar Kelimeler: Belirtilmemiş.
- Yıl: 2005
- Dil: Türkçe
- Üniversite: Eskişehir Osmangazi Üniversitesi
- Enstitü: Fen Bilimleri Enstitüsü
- Ana Bilim Dalı: Kimya Ana Bilim Dalı
- Bilim Dalı: Belirtilmemiş.
- Sayfa Sayısı: Belirtilmemiş.
Özet
ÖZET%X oDOÃúPDGD OÂPLQHVDQV |]HOOLN J|VWHUHQ ED]à D]DODNWRQ WÂUHYOHULQLQ IL]LNVHONLP\DVDO YH VSHNWUDO |]HOOLNOHUL WHRULN RODUDN LQFHOHQPLúWLU YH HOGH HGLOHQ YHULOHUGHQH\VHOYHULOHUOHNDUúÃODúWÃUÃOPÃúWÃUdDOÃúÃODQ PROHNÂOOHULQ ED÷ÃO NDUDUOÃOÃNODUà 56 L]RPHUOHúPH GHQJH VDELWOHUL(pKiz), Proton Afiniteleri (PA) ve asitlik sabitleri (pKa), AM1, PM3 ve PM5VHPLHPSLULN \|QWHPOHUL NXOODQÃODUDN KHVDSODQPÃúWÃU 0ROHNÂOOHULQ SURWRQ DOPDUHDNVL\RQODUÃQGD DNWLI E|OJHOHULQLQ EHOLUOHQPHVLQGH NXOODQÃODQ +202 \R÷XQOX÷XHOHNWURQ \R÷XQOX÷X VÂSHUGHOHNROL]DELOLWHOHUL LQFHOHQPLúWLU +HVDSODQDQ EX GH÷HUOHU\DUGÃPÃ\OD L]RPHULN GHQJHOHUGHNL NDUDUOà \DSÃODU EHOLUOHQPLú YH LQFHOHQHQ PROHNÂOOHULoLQD]RSURWRQODQPDVÃRNVRSURWRQODQPDVÃQDJ|UHGDKDRODVÃEXOXQPXúWXU'HQH\VHO89VSHNWUXPXQDHQX\JXQGH÷HUOHU&1'2YH,5VSHNWUXPXHQX\JXQGH÷HUOHUL 30 \|QWHPOHUL LOH \DSÃODQ KHVDSODUGDQ HOGH HGLOPLú ROXS \RUXPODU EX\|QWHPGHQHOGHHGLOHQYHULOHUÂ]HULQH\R÷XQODúWÃUÃOPÃúWÃU.
Özet (Çeviri)
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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