Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate

Demirtaş, Güneş; KÖSE, Dursun Ali; BÜYÜKGÜNGÖR, Orhan; DEGE, Necmi; İÇBUDAK, Hasan; YURDAKUL, Ömer

doi:10.15671/HJBC.20164417570

Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate

Ömer Yurdakul, (Hitit Üniversitesi, Fen Edebiyat Fakültesi, Kimya Bölümü, Çorum, Türkiye)

Güneş Demirtaş, (Dr. Sedat-Dr. Melehat Baran Ortaokulu, Sungurlu, Çorum, Türkiye)

Necmi Dege, (Ondokuz Mayıs Üniversitesi, Fen Edebiyat Fakültesi, Fizik Bölümü, Samsun, Türkiye)

Hasan İçbudak, (Ondokuz Mayıs Üniversitesi, Fen Edebiyat Fakültesi, Kimya Bölümü, Samsun, Türkiye)

Dursun Ali Köse, (Hitit Üniversitesi, Fen Edebiyat Fakültesi, Kimya Bölümü, Çorum, Türkiye)

Orhan Büyükgüngör (Ondokuz Mayıs Üniversitesi, Fen Edebiyat Fakültesi, Fizik Bölümü, Samsun, Türkiye)

Hacettepe Journal of Biology and Chemistry

5 0

Yıl: 2016 Cilt: 44 Sayı: 1 Sayfa Aralığı: 95 - 106 Metin Dili: İngilizce DOI: 10.15671/HJBC.20164417570 İndeks Tarihi: 07-02-2022

Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate

Öz:

The crystal structure of the complex, $[Mg(H_2O)_6](C_4H_4NO_4S)_2,$, was determined at 296 K. The unit cell parameters of the crystal structure are a=6.9404 Å, b=8.5775 Å, c=8.7200 Å, α=68.564°, β=78.640°, γ=81.260° and Z=1. The complex crystallizes in the centrosymmetric triclinic space group P-1. The Mg(II) ion is coordinated by six O atoms from six aqua ligands and in the crystal structure, the anions and cations are linked with three dimensions via O—H···O and O—H···N interactions. In addition to the structure which was obtained by X-ray diffraction technique, the theoretical structure was calculated by using density functional theory (B3LYP) with the 6-31G basis sets. The molecular electrostatic potential, frontier molecular orbitals and theoretical IR studies were calculated by using DFT method. Besides, the experimental IR spectrum and thermal analysis were investigated for the complex.

Anahtar Kelime:

Hekzaaquamagnezyum(II) Asesulfamat Molekülünün Kristal Yapısı, Termal Analizi, Spektroskopik Çalışmaları ve DFT

Öz:

Kompleksin kristal yapısı $[Mg(H_2O)_6](C_4H_4NO_4S)_2,$ 296 K’de tayin edildi. Moleküler Kristal yapının birim hücre parametreleri a=6.9404 Å, b=8.5775 Å, c=8.7200 Å, α=68.564°, β=78.640°, γ=81.260° ve Z=1 olarak saptanmıştır. Kompleks merkezi simetrik triklinik yapıda kristallenmiş olup uzay grubu P-1’dir. Her bir Mg(II) iyonu altı mol su ligandının O atomları tarafından koordine edilmiştir. Kristal yapıda anyonlar ve katyonlar O—H···O ve O—H···N etkileşimleriyle üç boyutlu yapıyı oluştururlar. İlave olarak yoğunluk fonksiyonel teori (DFT) (B3LYP) yönteminin 6-31G temel setleri kullanılarak elde edilen hesaplanmış sonuçlarla deneysel X-ışınları kırınım sonuçları kıyaslanarak moleküler yapı oluşturulmuştur. Moleküler elektrostatik potansiyel, frontier moleküler orbitaller ve IR spektrumu DFT yöntemi kullanılarak hesaplanmıştır. Ayrıca, deneysel IR spektroskopi ve termal analiz yöntemleri ile yapı incelenmiştir.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	YURDAKUL Ö, Demirtaş G, DEGE N, İÇBUDAK H, KÖSE D, BÜYÜKGÜNGÖR O (2016). Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate. , 95 - 106. 10.15671/HJBC.20164417570
Chicago	YURDAKUL Ömer,Demirtaş Güneş,DEGE Necmi,İÇBUDAK Hasan,KÖSE Dursun Ali,BÜYÜKGÜNGÖR Orhan Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate. (2016): 95 - 106. 10.15671/HJBC.20164417570
MLA	YURDAKUL Ömer,Demirtaş Güneş,DEGE Necmi,İÇBUDAK Hasan,KÖSE Dursun Ali,BÜYÜKGÜNGÖR Orhan Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate. , 2016, ss.95 - 106. 10.15671/HJBC.20164417570
AMA	YURDAKUL Ö,Demirtaş G,DEGE N,İÇBUDAK H,KÖSE D,BÜYÜKGÜNGÖR O Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate. . 2016; 95 - 106. 10.15671/HJBC.20164417570
Vancouver	YURDAKUL Ö,Demirtaş G,DEGE N,İÇBUDAK H,KÖSE D,BÜYÜKGÜNGÖR O Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate. . 2016; 95 - 106. 10.15671/HJBC.20164417570
IEEE	YURDAKUL Ö,Demirtaş G,DEGE N,İÇBUDAK H,KÖSE D,BÜYÜKGÜNGÖR O "Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate." , ss.95 - 106, 2016. 10.15671/HJBC.20164417570
ISNAD	YURDAKUL, Ömer vd. "Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate". (2016), 95-106. https://doi.org/10.15671/HJBC.20164417570

APA	YURDAKUL Ö, Demirtaş G, DEGE N, İÇBUDAK H, KÖSE D, BÜYÜKGÜNGÖR O (2016). Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate. Hacettepe Journal of Biology and Chemistry, 44(1), 95 - 106. 10.15671/HJBC.20164417570
Chicago	YURDAKUL Ömer,Demirtaş Güneş,DEGE Necmi,İÇBUDAK Hasan,KÖSE Dursun Ali,BÜYÜKGÜNGÖR Orhan Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate. Hacettepe Journal of Biology and Chemistry 44, no.1 (2016): 95 - 106. 10.15671/HJBC.20164417570
MLA	YURDAKUL Ömer,Demirtaş Güneş,DEGE Necmi,İÇBUDAK Hasan,KÖSE Dursun Ali,BÜYÜKGÜNGÖR Orhan Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate. Hacettepe Journal of Biology and Chemistry, vol.44, no.1, 2016, ss.95 - 106. 10.15671/HJBC.20164417570
AMA	YURDAKUL Ö,Demirtaş G,DEGE N,İÇBUDAK H,KÖSE D,BÜYÜKGÜNGÖR O Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate. Hacettepe Journal of Biology and Chemistry. 2016; 44(1): 95 - 106. 10.15671/HJBC.20164417570
Vancouver	YURDAKUL Ö,Demirtaş G,DEGE N,İÇBUDAK H,KÖSE D,BÜYÜKGÜNGÖR O Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate. Hacettepe Journal of Biology and Chemistry. 2016; 44(1): 95 - 106. 10.15671/HJBC.20164417570
IEEE	YURDAKUL Ö,Demirtaş G,DEGE N,İÇBUDAK H,KÖSE D,BÜYÜKGÜNGÖR O "Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate." Hacettepe Journal of Biology and Chemistry, 44, ss.95 - 106, 2016. 10.15671/HJBC.20164417570
ISNAD	YURDAKUL, Ömer vd. "Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium(II) Acesulfamate". Hacettepe Journal of Biology and Chemistry 44/1 (2016), 95-106. https://doi.org/10.15671/HJBC.20164417570