Cilt 5, Sayı 1, Sayfalar 56 - 69 2017-04-07

Investigation Of Electronic And Molecular Properties Of 5-(3-methyl-3-phenylcyclobutyl)-N-phenyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine By Experimental And Theoretical Methods
5-(3-Methyl-3-Phenylcyclobutyl)-N-Phenyl-3,6-Dihydro-2h-1,3,4-Thiadiazin-2-İminenin Deneysel Ve Teorik Metotlarla Moleküler Ve Elektronik Özelliklerinin İncelenmesi

Buse FERAH [1]

196 172

In this work, 5-(3-methyl-3-phenylcyclobutyl)-N-phenyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine (C20H21N3S), MPDT, was prepared and characterized by X – ray single crystal diffraction and IR and 13C-NMR spectroscopic techniques. The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 13C chemical shift values of MPDT in the ground state have been calculated by using the Hartree-Fock (HF) and Density Functional Theory (B3LYP) with 6-31G(d) basis set. The scaled B3LYP/6-31G(d) results shows the best agreement with the experimental values over the other method. B3LYP is applied to explore the Mulliken atomic charges of the title molecule. In addition to frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) of the title molecule have been calculated by using the HF and B3LYP with 6-31G(d) basis set.

Bu çalışmada, 5-(3-methyl-3-phenylcyclobutyl)-N-phenyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine (C20H21N3S), MPDT, IR ve 13C-NMR spektroskopik teknikleriyle ve X-ışını tek kristal kırınımı ile karakterize edilip hazırlandı. Temel halde molekülün, moleküler geometri, titreşim frekansları, GIAO 13C kimyasal değişim değerleri 6-31G(d) baz seti ile HF ve B3LYP metotları  kullanılarak hesaplandı. B3LYP/6-31G(d) de elde edilen sonuçları diğer metoda kıyasla deneysel veriler ile daha uyumlu sonuçlar gösterdi. Bu sebeple molekülün Mulliken yük dağılımları B3LYP ile hesaplandı. Ek olarak molekülün moleküler orbital ve moleküler elektrostatik potensiyeli de HF/6-31G(d) ve B3LYP/6-31G(d) kullanılarak hesaplandı.

Konular Temel Bilimler (Genel)
Dergi Bölümü Araştırma Makalesi
Yazarlar

Yazar: Buse FERAH
E-posta: buseferah@gmail.com

Bibtex @araştırma makalesi { aubtdb289631, journal = {Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler}, issn = {2146-0272}, address = {Anadolu Üniversitesi}, year = {2017}, volume = {5}, pages = {56 - 69}, doi = {10.20290/aubtdb.289631}, title = {Investigation Of Electronic And Molecular Properties Of 5-(3-methyl-3-phenylcyclobutyl)-N-phenyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine By Experimental And Theoretical Methods}, language = {en}, key = {cite}, author = {FERAH, Buse} } @araştırma makalesi { aubtdb289631, journal = {Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler}, issn = {2146-0272}, address = {Anadolu Üniversitesi}, year = {2017}, volume = {5}, pages = {56 - 69}, doi = {10.20290/aubtdb.289631}, title = {5-(3-Methyl-3-Phenylcyclobutyl)-N-Phenyl-3,6-Dihydro-2h-1,3,4-Thiadiazin-2-İminenin Deneysel Ve Teorik Metotlarla Moleküler Ve Elektronik Özelliklerinin İncelenmesi}, language = {tr}, key = {cite}, author = {FERAH, Buse} }
APA FERAH, B . (2017). Investigation Of Electronic And Molecular Properties Of 5-(3-methyl-3-phenylcyclobutyl)-N-phenyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine By Experimental And Theoretical Methods. Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler, 5 (1), 56-69. DOI: 10.20290/aubtdb.289631
MLA FERAH, B . "Investigation Of Electronic And Molecular Properties Of 5-(3-methyl-3-phenylcyclobutyl)-N-phenyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine By Experimental And Theoretical Methods". Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler 5 (2017): 56-69 <http://dergipark.gov.tr/aubtdb/issue/27532/289631>
Chicago FERAH, B . "Investigation Of Electronic And Molecular Properties Of 5-(3-methyl-3-phenylcyclobutyl)-N-phenyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine By Experimental And Theoretical Methods". Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler 5 (2017): 56-69
RIS TY - JOUR T1 - 5-(3-Methyl-3-Phenylcyclobutyl)-N-Phenyl-3,6-Dihydro-2h-1,3,4-Thiadiazin-2-İminenin Deneysel Ve Teorik Metotlarla Moleküler Ve Elektronik Özelliklerinin İncelenmesi AU - Buse FERAH Y1 - 2017 PY - 2017 N1 - doi: 10.20290/aubtdb.289631 DO - 10.20290/aubtdb.289631 T2 - Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler JF - Journal JO - JOR SP - 56 EP - 69 VL - 5 IS - 1 SN - 2146-0272-2146-0191 M3 - doi: 10.20290/aubtdb.289631 UR - http://dx.doi.org/10.20290/aubtdb.289631 Y2 - 2017 ER -
EndNote %0 Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler 5-(3-Methyl-3-Phenylcyclobutyl)-N-Phenyl-3,6-Dihydro-2h-1,3,4-Thiadiazin-2-İminenin Deneysel Ve Teorik Metotlarla Moleküler Ve Elektronik Özelliklerinin İncelenmesi %A Buse FERAH %T 5-(3-Methyl-3-Phenylcyclobutyl)-N-Phenyl-3,6-Dihydro-2h-1,3,4-Thiadiazin-2-İminenin Deneysel Ve Teorik Metotlarla Moleküler Ve Elektronik Özelliklerinin İncelenmesi %D 2017 %J Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler %P 2146-0272-2146-0191 %V 5 %N 1 %R doi: 10.20290/aubtdb.289631 %U 10.20290/aubtdb.289631