The effects of implicit water molecules and resonance interactions on the stability and NMR tensors of hallucinogenicharmine
Publish place: National Conference on Nanotechnology and Green Chemistry
Publish Year: 1391
نوع سند: مقاله کنفرانسی
زبان: English
View: 835
This Paper With 6 Page And PDF Format Ready To Download
- Certificate
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
IAUET01_116
تاریخ نمایه سازی: 9 تیر 1392
Abstract:
Density functional theory (DFT) was used to investigate the effects of intra-molecular 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 former. 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:
Authors
N Ahmadinejad
Department of chemistry,Shahre Rey branch, Islamic Azad University, Tehran ,Iran
A.A Salari
Department of chemistry,Shahre Rey branch, Islamic Azad University, Tehran ,Iran
Alireza Tahan
Semnan branch, Islamic Azad University, Semnan, Iran
مراجع و منابع این Paper:
لیست زیر مراجع و منابع استفاده شده در این Paper را نمایش می دهد. این مراجع به صورت کاملا ماشینی و بر اساس هوش مصنوعی استخراج شده اند و لذا ممکن است دارای اشکالاتی باشند که به مرور زمان دقت استخراج این محتوا افزایش می یابد. مراجعی که مقالات مربوط به آنها در سیویلیکا نمایه شده و پیدا شده اند، به خود Paper لینک شده اند :