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ahmadinejad, neda, tahan, arezoo, Talebi Tari1, Mostafa. (1395). Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations. , 13(3), 253-258.
neda ahmadinejad; arezoo tahan; Mostafa Talebi Tari1. "Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations". , 13, 3, 1395, 253-258.
ahmadinejad, neda, tahan, arezoo, Talebi Tari1, Mostafa. (1395). 'Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations', , 13(3), pp. 253-258.
ahmadinejad, neda, tahan, arezoo, Talebi Tari1, Mostafa. Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations. , 1395; 13(3): 253-258.

Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations

Journal of Physical & Theoretical Chemistry
مقاله 3، دوره 13، شماره 3، بهمن 2016، صفحه 253-258  XML اصل مقاله (274.83 K)
نوع مقاله: Research Paper
نویسندگان
neda ahmadinejad email 1؛ arezoo tahan2؛ Mostafa Talebi Tari13
1young research
22Semnan branch, Islamic Azad University, Semnan, Iran
3Young Researchers and Elite Club, Yadegar-e-Imam Khomeini(RAH) , Shahr-e-Rey- Branch, Islamic Azad University, Tehran, Iran
چکیده
Abstractl Density functional theory (DFT) was used to investigate the effects of
intra-moecular interactions and implicit water molecules on the relative stability and the NMR shielding tensors of hallucinogenic harmine in the monomeric and dimeric states. Results represented that the relative stability and the NMR shielding tensors are dependent on the resonance interactions and chemical environment However, their values are obviously different in the considered states
and the media. The energetic data demonstrated that dimeric and monomeric
states of harmine in water medium are more stable than they are in the
gaseous form. Based on NBO interpretation and NMR calculations it can also be concluded that by increasing lone pair electrons contribution of
nitrogen atoms in resonance interactions and aromaticity development in the
monomeric – dimeric states, the values of NMR chemical shielding around them increase.
Keywords: Harmine, NMR chemical shielding, NBO interpretation, monomer, dimer
β-Carboline derivatives (H-pyrido [3, 4-b] indol derivatives) (BC) make up a group of drug-binding alkaloids, widely distributed in nature. Harmine [C13H12N2O] (MeO-1-1Me-9H-7pyrido [3,4-b]-indole ) is a well known member of the β-caroline alkaloid family
کلیدواژه‌ها
Keywords: Harmine؛ NMR chemical shielding؛ NBO interpretation؛ monomer؛ dimer
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