نتایج جستجو برای: Cation-π
تعداد نتایج: 87362 فیلتر نتایج به سال:
A C102H30 graphene sheet has been rolled up to construct Single-Walled Carbon NanoTube Fragments (SWCNTFs) as parts of armchair carbon nanotubes by computational quantum chemistry methods. Non-covalent cation-π interactions of the Na+ cation on the central rings of SWCNTFs have investigated. The binding energies of the Na+-SWCNTF complexes versus ...
عفونت های قارچی تهدید بزرگی برای سلامت بشر به حساب می آیند. ایمیدازول ها و تری آزول ها علاوه بر کشاورزی در درمان عفونت های قارچی سیستمیک انسانی قابل استفاده هستند. شیوع عفونت های قارچی و مرگ و میر ناشی از آن، ضرورت تحقیق جهت دستیابی به مشتقات جدیدی از آزول های قوی با عملکرد انتخابی را روشن می سازد. در سری جدید مشتقاتی از این دسته، ترکیباتی سنتز و بررسی شده اند که در آنها اتم های ازت حلقه ایمیدا...
the influence of cation-π interactions on the strength and nature of intramolecular o...h hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (hba) compound. ab initio calculations have been performed at mp2/6-311++g** level of theory. vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...
a new proton transfer compound, formulated as (hamp-6-pic)(hpyzd) ∙h2o (1), has been synthesized from the reaction of pyrazine-2,3-dicarboxylic acid (h2pyzd) and 2-amino-6-methyl pyridine (amp-6-pic), in 1:1 molar ratio. extensive o−h×××o, n−h×××n and o−h×××o hydrogen bonds involving (hamp-6-pic)+ cation, (hpyzd)- anion and co-crystal water molecule٫ static electronic٫ and π…π stacking interac...
A new proton transfer compound, formulated as (Hamp-6-pic)(Hpyzd) ∙H2O (1), has been synthesized from the reaction of pyrazine-2,3-dicarboxylic acid (H2pyzd) and 2-amino-6-methyl pyridine (amp-6-pic), in 1:1 molar ratio. Extensive O−H×××O, N−H×××N and O−H×××O hydrogen bonds involving (Hamp-6-pic)+ cation, (Hpyzd)- anion and co-crystal water molecule٫ static electronic٫ and π…π stacking interac...
The new complex of [H2en][Cu(pydc)2].2H2O (1) (where H2en and pydc are ethylenediammonium and 2,6-pyridinedicarboxylate, respectively) was synthesized by the reaction of a mixture of ethylenediamine (en) and 2,6-pyridinedicarboxylic acid (H2pydc) in a mixture of CH3OH/H2O as solvent. This complex was fully characterized by elemental analysis, IR, UV–Vis spectroscopy as well as single-crystal X-...
Background and Aim: According to the latest estimate published by the World Health Organization in 2017, there are 219 million malaria cases and 435,000 deaths. With the emergence of drug-resistant strains in malaria, there is a need for new drug targets every time. In this study, the design and docking study of the pyrimidine derivatives for inhibiting Methionine aminopeptidase1B enzyme (Metap...
Biological structures are stabilized by a variety of noncovalent interactions, such as hydrogen bonds, π –stacking, salt bridges or hydrophobic interactions. Besides hydrogen bonds and π– stacking, cation–π interactions between aromatic rings and positively charged groups have emerged as one of the most important interactions in structural biology. Although the role and energetic characteristic...
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