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Dergiler / Turkish Computational and Theoretical Chemistry / 2019 / Cilt: 3 - Sayı: 1

The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties

Nursel ACAR
Sayfa
25–37
Yayın Tarihi
2019-06-15
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

The ab initio results indicate that the TacSac system can be synthesized with an easy condensation reaction, and that the amidine product is a potential candidate for photochemical charge-transfer systems.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Computational study of tacrine and saccharin and their amidine complex (TacSac) was peformed by ab initio calculations including electron correlation.
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Temel Bulgular & Veri:Structure, UV-Vis spectra and charge distribution of the amidine (TacSac) were investigated using ground state geometries optimized at MP2/6-311++G(d,p) level.
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Sonuç & Katkı:The ab initio results indicate that the TacSac system can be synthesized with an easy condensation reaction, and that the amidine product is a potential candidate for photochemical charge-transfer systems.
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Amidine · Møller-Plesset · Density Functional Theory

Abstract

Computational study of tacrine and saccharin and their amidine complex (TacSac) was peformed by ab initio calculations including electron correlation. Structure, UV-Vis spectra and charge distribution of the amidine (TacSac) were investigated using ground state geometries optimized at MP2/6-311++G(d,p) level. The effects of solvent was investigated using polarizable continuum model (PCM) in conjunction with the solvation model based on density (SMD) approach. TacSac geometry remained same in gas phase and in H2O both with PCM and SMD models in contrast to former DFT results. The amidine is calculated to be stable indicating that former DFT calculations underestimated the stability of the investigated amidine. UV-Vis spectra and electronic transitions were calculated at CIS/6-311++G(d,p), B3LYP/6-311++G(d,p) and CAM-B3LYP/6-311++G(d,p) levels of theory and B3LYP gave the best results. TacSac has a peak at a higher wavelength enabling S0→S1 transition with a lower energy. S0→S1 transition corresponds to full charge transfer between HOMO and LUMO orbitals of TacSac in H2O. The ab initio results indicate that the TacSac system can be synthesized with an easy condensation reaction, and that the amidine product is a potential candidate for photochemical charge-transfer systems.

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Bu Makaleye Atıf Yap

ACAR, N. (2019). The amidine formed by tacrine and saccharin revisited: An ab initio Investigation of Structural, Electronic and Spectroscopic Properties. Turkish Computational and Theoretical Chemistry, Cilt: 3 - Sayı: 1, 25–37. https://ajindex.com/articles/808174

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