Bazı Schiff bazı bileşiklerin moleküler özelliklerinin kuantum mekaniksel yöntemlerle incelenmesi
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Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Sinop Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
BAZI SCHİFF BAZI BİLEŞİKLERİN MOLEKÜLER ÖZELLİKLERİNİN KUANTUM MEKANİKSEL YÖNTEMLERLE İNCELENMESİ ÖZET Bu tez, (Z)-6-{[1,3-dihidroksi-2-(hidroksimetil)propan-2-ilamino]metilen}-2-metoksi-4-{(E)-[3-(triflorometil)fenil]diazenil}sikloheksa-2,4-dienon [C19H20F3N3O5], 4-[(2-hidroksifenilimino)metil]fenol [C13H11NO2] ve (E)-4-((E)-(2-klorofenil)diazenil)-6-((1,3-dihidroksi-2-(hidroksimetil) propan-2-ilamino) metilen) - 2 - metoksisiklohekza-2,4-dienon [C18H20ClN3O5] organik moleküllerinin kuantum mekaniksel yöntemlerle elde edilen bazı özelliklerini içermektedir. Teorik hesaplamalarda Gaussian 03W ve GaussView 4.1.2 yazılımları kullanılmıştır. Hesaplamalarda tüm moleküllerin gaz fazındaki yalıtılmış durumda kararlı yapıları Hartree-Fock (HF) Kuramı temel alınarak incelenmiştir. Hartree-Fock Kuramı çerçevesinde potansiyel enerji yüzeyleri üzerindeki global minimumlara karşılık gelen en kararlı geometriyi bulmak üzere geometri optimizasyonu, Mulliken yükleri, dipol momentler, moleküler elektrostatik potansiyeller, sınır orbitalleri, kimyasal parametreler, termodinamik özellikler 6-31G(d,p) baz setiyle elde edilmiştir. Böylelikle, elde edilen teorik sonuçlar deneysel sonuçlarla desteklenmiş ve ayrıntılı bir şekilde tartışılmıştır. Ayrıca, bu tez çalışmasında Hirshfeld yüzey analizi incelenen moleküller için yapılmıştır.
INVESTIGATION OF MOLECULAR PROPERTIES OF SOME SCHIFF BASE COMPOUNDS BY QUANTUM MECHANICAL METHODS ABSTRACT This thesis contains some properties obtained from quantum mechanical methods, of the (Z)-6-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylamino] methylene}-2 - methoxy- 4 -{(E)-[3-(trifluoromethyl)phenyl]diazenyl}cyclohexa 2,4-dienone [C19H20F3N3O5], 4-[(2-hydroxyphenylimino)methyl]phenol [C13H11NO2] and (E)-4-((E)-(2-chlorophenyl) diazenyl)-6-((1,3-dihydroxy-2-(hydroxymethyl)propan-2- ylamino) methylene) - 2 - methoxycyclohexa - 2,4 - dienone [C18H20ClN3O5] organic molecules. In the theoretical calculations, Gaussian 03W and GaussView 4.1.2 software are used. In the calculations, stable states of all molecules in the gas-phase isolated state have been investigated based on Hartree-Fock (HF) theory. Mulliken charges, dipole moments, molecular electrostatic potentials, boundary orbitals, chemical parameters, thermodynamic properties with base set 6-31G(d,p) to find the most stable geometry corresponding to global minima on potential energy surfaces within the Hartree-Fock Theory. Thus, the theoretical results obtained are supported by experimental results and discussed in detail. In addition, the Hirshfeld surface analysis in this thesis study was conducted for investigated molecules.
INVESTIGATION OF MOLECULAR PROPERTIES OF SOME SCHIFF BASE COMPOUNDS BY QUANTUM MECHANICAL METHODS ABSTRACT This thesis contains some properties obtained from quantum mechanical methods, of the (Z)-6-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylamino] methylene}-2 - methoxy- 4 -{(E)-[3-(trifluoromethyl)phenyl]diazenyl}cyclohexa 2,4-dienone [C19H20F3N3O5], 4-[(2-hydroxyphenylimino)methyl]phenol [C13H11NO2] and (E)-4-((E)-(2-chlorophenyl) diazenyl)-6-((1,3-dihydroxy-2-(hydroxymethyl)propan-2- ylamino) methylene) - 2 - methoxycyclohexa - 2,4 - dienone [C18H20ClN3O5] organic molecules. In the theoretical calculations, Gaussian 03W and GaussView 4.1.2 software are used. In the calculations, stable states of all molecules in the gas-phase isolated state have been investigated based on Hartree-Fock (HF) theory. Mulliken charges, dipole moments, molecular electrostatic potentials, boundary orbitals, chemical parameters, thermodynamic properties with base set 6-31G(d,p) to find the most stable geometry corresponding to global minima on potential energy surfaces within the Hartree-Fock Theory. Thus, the theoretical results obtained are supported by experimental results and discussed in detail. 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, Kristal yapı, Moleküler modelleme, Hartree-Fock, 6-31G(d,p), Hirshfeld yüzey analizi, Crystal structure, Molecular modeling, Hartree-Fock, 6-31G(d,p), Hirshfeld surface analysis
