Araştırma Makalesi
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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

Yıl 2017, Cilt: 5 Sayı: 1, 56 - 69, 07.04.2017

Buse Ferah

https://doi.org/10.20290/aubtdb.289631
Cited By: 2

Öz

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.

Anahtar Kelimeler

Cyclobutane X-ray structure determination IR and (13C) NMR spectroscopy Hartree-Fock (HF) Density Functional Theory (DFT)

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

Yıl 2017, Cilt: 5 Sayı: 1, 56 - 69, 07.04.2017

Buse Ferah

https://doi.org/10.20290/aubtdb.289631
Cited By: 2

Öz

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.

Anahtar Kelimeler

Siklobütan X-ışını ile yapı belirleme IR ve (13C) NMR spektroskopisi Hartree-Fock (HF) Yoğunluk Fonksiyoneli Teorisi (DFT)

Toplam 0 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Bölüm Araştırma Makalesi
Yazarlar

Buse Ferah

Yayımlanma Tarihi 7 Nisan 2017
Yayımlandığı Sayı Yıl 2017 Cilt: 5 Sayı: 1

Kaynak Göster

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. https://doi.org/10.20290/aubtdb.289631
AMA 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. AUBTD-B. Nisan 2017;5(1):56-69. doi:10.20290/aubtdb.289631
Chicago 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 Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler 5, sy. 1 (Nisan 2017): 56-69. https://doi.org/10.20290/aubtdb.289631.
EndNote Ferah B (01 Nisan 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.
IEEE B. Ferah, “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”, AUBTD-B, c. 5, sy. 1, ss. 56–69, 2017, doi: 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 Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler 5/1 (Nisan 2017), 56-69. https://doi.org/10.20290/aubtdb.289631.
JAMA 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. AUBTD-B. 2017;5:56–69.
MLA 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 Üniversitesi Bilim Ve Teknoloji Dergisi - B Teorik Bilimler, c. 5, sy. 1, 2017, ss. 56-69, doi:10.20290/aubtdb.289631.
Vancouver 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. AUBTD-B. 2017;5(1):56-69.

Cited By

3-Substituted-1-(Trimethylsilylmethyl)cyclobutyl Cations: Stereochemistry of Solvent Capture of β-Trimethylsilyl Carbocations
The Journal of Organic Chemistry
https://doi.org/10.1021/acs.joc.2c02387
Preparation, molecular definition, spectroscopic characterization and density functional theory calculations on N’-(4-(3-methyl-3-phenylcyclobutyl)-3-phenylthiazol-2(3H)-ylidene)benzenesulfonohydrazide
Phosphorus, Sulfur, and Silicon and the Related Elements
Fatih Şen
https://doi.org/10.1080/10426507.2020.1728758
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