Study of the Formation, Energetics, Specific Interaction, Charge Transfer and Nature of Hydrogen Bonds in Dimerization of the ۲PY (C۵H۴X N (O) Derivatives (X= F, Cl, and Br): DFT, AIM and NBO analyses
Publish place: International Journal of New Chemistry، Vol: 8، Issue: 3
Publish Year: 1400
نوع سند: مقاله ژورنالی
زبان: English
View: 158
This Paper With 21 Page And PDF Format Ready To Download
- Certificate
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
JR_IJNC-8-3_005
تاریخ نمایه سازی: 23 شهریور 1400
Abstract:
AbstractThe hydrogen bonding interaction plays an important role in determining the shape, the structure, and stability, physical properties, and functions of molecules. In the current research, two intermolecular interactions, i.e., (۱) hydrogen bonds and (۲) substituent effects, were analyzed and compared. For this purpose, the geometries of ۲-pyridone and its substituted dimers (C۵H۴X N (O) X = F, Cl, and Br) were optimized by means of B۳LYP/۶-۳۱۱ + +G (d, p) method. The dependence between the strength of hydrogen bonding and the H···Y distance is discussed for the hydrogen bonds N-H…O (X = N; Y = O) system. The N-H…O angle is another geometrical characteristic of hydrogen bonding. To further investigate of nature and strength of hydrogen bond interactions in these systems the structural and electronic parameters were analyzed by using the quantum theory of atoms in the molecule (QTAIM) and natural bond orbital (NBO) analyses. Natural bond orbital (NBO) analysis was performed to reveal the origin of the interaction.
Keywords:
Keywords: Density function theory , Hydrogen bond , Quantum Theory of atoms in molecule (QTAIM) , Bond critical points , Interaction energy
Authors
Golrokh mahmoudzadeh
Department of Chemistry, Arak Branch, Islamic Azad University, Arak, 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 :