Experimental nuclear magnetic resonance spectral assignments, 1 H/ 13 C GIAO calculations, molecular structure and molecular resonance states of 4-Methyl-1H-Indazole-5-Boronic acid

Dıkmen, Gökhan

doi:10.1016/j.molstruc.2017.11.097

Cited by 6 publications

(1 citation statement)

References 25 publications

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“…Ibuprofen (IBP) is a very famous and widely prescribed drug known its anti-inflammatory, analgesic and antipyretic effects [7]. Further, Density Functional Theory (DFT) is a well-known and widely applied theoretical approach for the determination of structural and spectroscopic properties of many different types of molecules and molecular systems [8][9][10][11][12]. Therefore, especially starting with huge efforts requiring experimental applications, beforehand evaluation of molecular systems based on the theoretical approaches are very useful.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Investigation of Double Silicon Decorated Fullerenes and Single Walled Carbon Nanotubes for the Detection and Adsorption of Ibuprofen

Parlak¹,

Alver²

2020

Eskişehir Teknik Üniversitesi Bilim Ve Teknoloji Dergisi B - Teorik Bilimler

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A widely used and prescribed drug Ibuprofen (IBP) is known its anti-inflammatory, and antipyretic effects. Fullerenes and carbon nanotubes appear as the novel elements of drug delivery and sensor application particularly when they are doped with some impurity atoms. In this work double silicon decoration of fullerene C60 and single walled carbon nanotube (SWCNT) using with M06-2X and B3LYP functionals were examined to see the possible adsorption and sensor properties of the examined systems. HOMO─LUMO gap energies and natural bond orbital analyses (NBO) were also investigated in the scope of this work.

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