کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
444249 692951 2014 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The nature of interactions in nicotinamide crystal
ترجمه فارسی عنوان
ماهیت تعاملات در کریستال نیکوتین آمید
کلمات کلیدی
کریستال نیکوتینامید، تعاملات بین مولکولی، تئوری کاربردی تراکم، تئوری وقوع متلاشی شدن متناوب
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی


• The properties of short H ⋯ H contact in nicotinamide crystal were characterized.
• The hydrogen bonds by means of periodic DFT calculations and AIM theory were investigated.
• The nature of interactions using variational–perturbational scheme and DFT methods was analyzed.

In this study, we analyze the nature of intermolecular interactions in nicotinamide complexes appearing in conformations found in the crystal structure, including many-body effects. In doing so, we employ symmetry-adapted perturbation theory based on density functional theory description of monomers, and we perform the many-body variational–perturbational interaction energy decomposition. The principal finding of this study is that the stability of nicotinamide complexes is a complicated interplay of four (large in magnitude) interaction-energy components, i.e. induction, dispersion, electrostatic and exchange repulsion. However, the last two contributions cancel each other out to a large extent. In the case of considered three-body complexes, the nonadditivity effects are found to be not important. Based on the results of topological analysis of charge densities we characterized also the properties of short H ⋯ H contact and identified it as a weak noncovalent closed shell interaction.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Graphics and Modelling - Volume 51, June 2014, Pages 73–78
نویسندگان
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