Year 2017, Volume 5, Issue 1, Pages 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]

342 436

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.

Subjects Basic Sciences
Journal Section Articles
Authors

Author: Buse FERAH

Bibtex @research article { aubtdb289631, journal = {ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences}, issn = {2146-0272}, eissn = {2146-0191}, address = {Eskişehir Teknik 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}, 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 UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences, 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 UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences 5 (2017): 56-69 <http://dergipark.org.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 UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences 5 (2017): 56-69
RIS TY - JOUR T1 - 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 AU - Buse FERAH Y1 - 2017 PY - 2017 N1 - doi: 10.20290/aubtdb.289631 DO - 10.20290/aubtdb.289631 T2 - ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences JF - Journal JO - JOR SP - 56 EP - 69 VL - 5 IS - 1 SN - 2146-0272-2146-0191 M3 - doi: 10.20290/aubtdb.289631 UR - https://doi.org/10.20290/aubtdb.289631 Y2 - 2019 ER -
EndNote %0 ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences 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 %A Buse FERAH %T 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 %D 2017 %J ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences %P 2146-0272-2146-0191 %V 5 %N 1 %R doi: 10.20290/aubtdb.289631 %U 10.20290/aubtdb.289631
ISNAD FERAH, Buse . "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 UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY –B Theoretical Sciences 5 / 1 (April 2017): 56-69. https://doi.org/10.20290/aubtdb.289631