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Dergiler / Ata-Kimya Dergisi / 2021 / Cilt: 1 Sayı: 1

Trans-bis-[O-3-metil-1-bütil-(ferrosenil)ditiyofosfonato]nikel(II) kompleksinin titreşim frekansları ve moleküler elektrostatik potansiyel yüzeyleri üzerine çalışmalar

Studies on the vibrational frequencies and molecular electrostatic potential surfaces of the trans-bis-[O-3-methyl-1-butyl-(ferrocenyl)dithiophosphonato]nickel(II) complex

Celal Tuğrul Zeyrek(ÇANKIRI KARATEKİN ÜNİVERSİTESİ)0000-0001-6744-7841
Ertuğrul Gazi Sağlam(MARMARA ÜNİVERSİTESİ)0000-0002-7719-3934
Sabire Aydın(MARMARA ÜNİVERSİTESİ)0000-0002-8593-8940
Sayfa
20–28
Yayın Tarihi
2021-11-12
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Kompleksin moleküler elektrostatik potansiyeli (MEP) yüzeyi de B3LYP/LANL2DZ seviyesinde optimize edilmiş geometri kullanılarak DFT hesaplaması ile oluşturulmuştur.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Trans- bis -[O-3- metil- 1- bütil- (ferrosenil) ditiyofosfonato]nikel(II) kompleksinin [Ni(FcL)2] titreşim spektroskopisi (FT-IR ve Raman) bildirildi.
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Temel Bulgular & Veri:Öte yandan, [Ni(FcL)2] kompleksinin hesaplanan titreşim frekanslarından elde edilen deneysel titreşim frekanslarını ilk kez karşılaştırmak için [Ni(FcL)2] bileşiği üzerinde yoğunluk fonksiyonel teorisi (DFT) hesaplamaları yapılmıştır. [Ni(FcL)2] için deneysel ve teorik frekanslar arasında iyi bir korelasyon bulundu.
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Sonuç & Katkı:Kompleksin moleküler elektrostatik potansiyeli (MEP) yüzeyi de B3LYP/LANL2DZ seviyesinde optimize edilmiş geometri kullanılarak DFT hesaplaması ile oluşturulmuştur.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Ferrosenil ditiyofosfonato kompleksleri · yoğunluk fonksiyonel teorisi · FT-IR

Özet

Trans- bis -[O-3- metil- 1- bütil- (ferrosenil) ditiyofosfonato]nikel(II) kompleksinin [Ni(FcL)2] titreşim spektroskopisi (FT-IR ve Raman) bildirildi. Öte yandan, [Ni(FcL)2] kompleksinin hesaplanan titreşim frekanslarından elde edilen deneysel titreşim frekanslarını ilk kez karşılaştırmak için [Ni(FcL)2] bileşiği üzerinde yoğunluk fonksiyonel teorisi (DFT) hesaplamaları yapılmıştır. [Ni(FcL)2] için deneysel ve teorik frekanslar arasında iyi bir korelasyon bulundu. Kompleksin moleküler elektrostatik potansiyeli (MEP) yüzeyi de B3LYP/LANL2DZ seviyesinde optimize edilmiş geometri kullanılarak DFT hesaplaması ile oluşturulmuştur.

Abstract

Vibrational spectroscopy (FT-IR and Raman) of trans-bis-[O-3-methyl-1-butyl-(ferrocenyl)dithiophosphonato]nickel(II) complex, [Ni(FcL)2], which was known previously has been reported. On the other hand, the density functional theory (DFT) calculations on the compound [Ni(FcL)2] have been performed to compare the experimental vibrational frequencies obtained from calculated vibrational frequencies of [Ni(FcL)2] complex for the first time. A relatively good correlation between experimental and theoretical frequencies were found for [Ni(FcL)2]. The molecular electrostatic potential (MEP) surface of the complex was also composed by DFT calculation using the optimized geometry at a B3LYP/LANL2DZ level.

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Bu Makaleye Atıf Yap

Zeyrek, C. T., Sağlam, E. G., Aydın, S. (2021). Trans-bis-[O-3-metil-1-bütil-(ferrosenil)ditiyofosfonato]nikel(II) kompleksinin titreşim frekansları ve moleküler elektrostatik potansiyel yüzeyleri üzerine çalışmalar. Ata-Kimya Dergisi, Cilt: 1 Sayı: 1, 20–28. https://ajindex.com/articles/1609767

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