Mahya Khojandi Articles List

List of Articles Mahya Khojandi

Open Access Article
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1 - The comparision of NQR-NMR tensors and chemical reactivity of Mirtazapine and Normirtazapine analogues using quantum mechanics methods
Arezoo Tahan Mahya Khojandi

The density functional theory (DFT) methods were used to investigate and compare NMR-NQR tensors and chemical reactivity of mirtazapine and normirtazapine compounds. The obtained results in B3LYP/6-311++G** level of theory showed that the values of NMR chemical shieldin More

The density functional theory (DFT) methods were used to investigate and compare NMR-NQR tensors and chemical reactivity of mirtazapine and normirtazapine compounds. The obtained results in B3LYP/6-311++G** level of theory showed that the values of NMR chemical shielding and NQR tensors of nitrogen nuclei in the considered analogues are dependent on chemical media, molecular structure and resonance interactions. So that, nitrogen atoms with identical positions in two analogues revealed the almost same NQR tensors, and chemical shielding values around themselves. NBO analysis also represented that resonance energy value related to LP(1) N10→ 𝛔* or π* interactions is the most value among all resonance interactions in both considered structures. Based on NBO analysis and NMR-NQR results, it can be deduced that by increasing participation of lone pairs of nitrogen atoms in the ring resonance interactions and aromaticity development in normirtazapine structure, the values of NQR tensors were increased; while in mirtazapine structure, by increasing negative charge on nitrogen atoms, the values of NQR and NMR tensors around them were increased.The comparision of reactivity criteria of two investigated analogues using NBO analysis represented that the structural differences of two analogues didn’t have remarkable effects on their chemical reactivity. Manuscript profile
Open Access Article
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2 - investigation of NMR and NQR tensors in the medicinal analogues of Methylphenidate
Arezoo Tahan Mahya Khojandi

In this study, the effects of four substituents at two different positions of methylphenidate (MPH) drug structure were investigated on NMR and NQR tensors of carbon, nitrogen and oxygen nuclei. The obtained results were interpreted using Natural Bond Orbital (NBO) calc More

In this study, the effects of four substituents at two different positions of methylphenidate (MPH) drug structure were investigated on NMR and NQR tensors of carbon, nitrogen and oxygen nuclei. The obtained results were interpreted using Natural Bond Orbital (NBO) calculations based on molecular structure. The findings showed that with the increasing participation of the studied substituents in intra-molecular interactions, their impact on NMR and NQR tensors of studied nuclei increased. Therefore, electron-withdrawing substituents at positions R7 and R9 of the MPH structure, with the highest participation in intra-molecular interactions, caused the greatest increase in the resonance interactions of the benzene ring. As a result, they reduced the negative charge, the NQR tensors and chemical shielding around the adjacent nuclei and the benzene ring carbons. Manuscript profile

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List of Articles Mahya Khojandi