Halojen içeren bazı hidrazon bileşiklerinin kuantum mekaniksel yöntemlerle modellenmesi
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Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Sinop Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Bu tez çalışmasında, içeriğinde halojen bulunan hidrazonlu (E)-Etil 4-kloro-3-[2-(2-florofenil)hidrazon] bütanoat, (Z)-Etil 4-kloro-2-[2-(2-klorofenil)hidrazon]-3-oksobütanoat ve (Z)-Etil 2-[2-(3-bromofenil)hidrazon]-4-kloro-3-oksobütanoat moleküllerinin kuantum mekaniksel hesaplamalarla teorik açıdan moleküler modellemesi yapılarak bu bileşiklerin yapıları incelenmiştir. Kuramsal hesaplamalarda kullanılan Gaussian 09W ve GaussView 5 paket programlarıyla Yoğunluk Fonksiyoneli Kuramı metodu, kristallerin moleküler geometrilerini teorik olarak belirlenmede kullanılmıştır. Aynı zamanda YFK ile kristallerin kümülatif enerji değerleri, Mulliken yükleri, dipol momentleri, moleküler elektrostatik potansiyelleri, kimyasal parametreler, sınır orbitalleri, lineer olmayan optik özellikleri ile birlikte termodinamik özellikleri B3LYP/6-311++G(d,p) düzeyinde yapılan hesaplamalar ile belirtilen bulgular ortaya çıkarılmıştır. Bu çerçevede teorik hesaplamalarla birlikte deneysel verilerin birbiriyle uyum içinde olduğu saptanmıştır. Böylelikle deneye dayalı sonuçlar teorik hesaplamalar ile desteklenerek, deneysel yöntemler ile ortaya çıkan sonuçlara yeni bulgular eklenmiştir. Ayrıca, bu tez çalışmasında Hirshfeld yüzey analizi incelenen moleküller için yapılmıştır.
In this thesis, the molecular structure of halogen containing hydrazone (E)-Ethyl 4-chloro-3-[2-(2-fluorophenyl)hydrazone]butanoate; (Z)-Ethyl 4-chloro-2-[2-(2-chlorophenyl) hydrazone]-3-oxobutanoate; (Z)-Ethyl 2-[2-(3-bromophenyl)hydrazone]-4-chloro-3-oxobutanoate molecules is examined by quantum mechanical calculations and theoretical molecular modeling. The Density Functional Theory method with Gaussian 09W and GaussView 5 package programs, which are used in theoretical calculations, have been used to determine the molecular geometry of crystals theoretically. At the same time, cumulative energy values of the crystals, Mulliken loads, dipole moments, molecular electrostatic potentials, chemical parameters, boundary orbitals, nonlinear optical properties and thermodynamic properties of the crystals were determined by B3LYP/6-311++G(d,p). In this context, it was found that the theoretical calculations and experimental data were in agreement with each other. Thus, the experimental results were supported with theoretical calculations and new findings were added to the experimental results. In addition, the Hirshfeld surface analysis in this thesis study was conducted for investigated molecules.
In this thesis, the molecular structure of halogen containing hydrazone (E)-Ethyl 4-chloro-3-[2-(2-fluorophenyl)hydrazone]butanoate; (Z)-Ethyl 4-chloro-2-[2-(2-chlorophenyl) hydrazone]-3-oxobutanoate; (Z)-Ethyl 2-[2-(3-bromophenyl)hydrazone]-4-chloro-3-oxobutanoate molecules is examined by quantum mechanical calculations and theoretical molecular modeling. The Density Functional Theory method with Gaussian 09W and GaussView 5 package programs, which are used in theoretical calculations, have been used to determine the molecular geometry of crystals theoretically. At the same time, cumulative energy values of the crystals, Mulliken loads, dipole moments, molecular electrostatic potentials, chemical parameters, boundary orbitals, nonlinear optical properties and thermodynamic properties of the crystals were determined by B3LYP/6-311++G(d,p). In this context, it was found that the theoretical calculations and experimental data were in agreement with each other. Thus, the experimental results were supported with theoretical calculations and new findings were added to the experimental results. In addition, the Hirshfeld surface analysis in this thesis study was conducted for investigated molecules.
Açıklama
Anahtar Kelimeler
Fizik ve Fizik Mühendisliği, Physics and Physics Engineering
