Bis ( 2-Chloro 4,6 diominopyrimidine) ) Copper (II ) dichloride [( C4H5N4Cl)2.CuCl2 ] tek kristalin sentezlenmesi, kristal yapı analizi, FT-IR spektrumunun deneysel ve teorik sonuçların karşılaştırılması
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Tarih
2018
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Yayıncı
Kırıkkale Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Bu tez çalışmasında, bis(2-Chloro 4,6 diominopyrimidine) Copper(II) dichloride [(C4H5N4Cl)2.CuCl2] organik molekülü, tek kristal X-ışını yapı çözümleri ve kuramsal hesaplama yöntemi ile elde edilen bazı özellikleri incelenmiştir. İncelenen kristal, bölümüzdeki kristal laboratuarında sentezlenmiştir. Bu kristalin X-ışını kırınım verileri Ondokuz Mayıs Üniversitesi Fen Edebiyat Fakültesi'ndeki X-ışını Kırınım Difraktometresi ile toplandı. Toplanan kırınım şiddet verileri SHELXS-2014 ve SHELXL-2014 bilgisayar programları ile çözüldü ve arıtıldı. Verilerin analizi sonucunda, kristalin geometrik parametreleri ile molekül içi ve moleküller arası etkileşimleri hakkında bilgi edinilmiştir. Kuramsal çalışmalar ise Gaussian 03W ve GaussView 4.1.2 paket programları kullanılmıştır. Molekülün geometri optimizasyonu yoğunluk fonksiyonel kuramı yöntemi ile gerçekleştirilmiştir. Ayrıca molekülün titreşim frekansları hesaplama yoluyla elde edilmiştir. Elde edilen teorik sonuçlar deneysel sonuçlarla karşılaştırılmıştır.
In this thesis, Bis(2-Chloro 4,6 diominopyrimidine) Copper(II) dichloride [(C4H5N4Cl)2.CuCl2] was synthesized as a novel organic single crystal. The sample single crystal has been growth in Crystal Laboratory at Physics Department. The diffraction intensities has been collected by X-Ray Single Crystal Diffractometer Laboratory in Faculty of Art and Sciences, Ondokuz Mayıs University Diffraction characteristics of the sample single crystal was investigated by single crystal X-Ray difractometer with diffraction intensities data and the results were used for structure solution and refined by using the computer programs SHELXS-2014 and SHELXL-2014 respectively. The geometrical parameters, intramolecular and intermolecular interactions has been obtained after evaluations of results. The Gaussian 03W and GaussView 4.1.2 has been used for theoritical calculations.. The molecular geometry optimization is carried out by density functional theory method. In addition to this, the vibration frequencies of the sample molecule have been calculated. Finally; the theoretical results have been compared with the experimental results.
In this thesis, Bis(2-Chloro 4,6 diominopyrimidine) Copper(II) dichloride [(C4H5N4Cl)2.CuCl2] was synthesized as a novel organic single crystal. The sample single crystal has been growth in Crystal Laboratory at Physics Department. The diffraction intensities has been collected by X-Ray Single Crystal Diffractometer Laboratory in Faculty of Art and Sciences, Ondokuz Mayıs University Diffraction characteristics of the sample single crystal was investigated by single crystal X-Ray difractometer with diffraction intensities data and the results were used for structure solution and refined by using the computer programs SHELXS-2014 and SHELXL-2014 respectively. The geometrical parameters, intramolecular and intermolecular interactions has been obtained after evaluations of results. The Gaussian 03W and GaussView 4.1.2 has been used for theoritical calculations.. The molecular geometry optimization is carried out by density functional theory method. In addition to this, the vibration frequencies of the sample molecule have been calculated. Finally; the theoretical results have been compared with the experimental results.
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Fizik ve Fizik Mühendisliği, Physics and Physics Engineering, , , , , , , ,
