Shortest intermolecular contacts in crystals of organic compounds
نویسندگان
چکیده
منابع مشابه
synthesis of 3-aryl-2h-benzo[b]-1,4-oxazines in [omim]bf4 and reduction of organic compounds in methylimidazolium formate
در این پروژه ترکیبات 3-آریل-2h-بنزو[b]-4،1-اکسازین ها از مواد اولیه تجاری مشتقات دو آمینو فنول و ?-هالو کتون های آروماتیک در مایع یونی 1-اکتیل-3-متیل ایمیدازولیوم تترا فلورو بورات([omim]bf4) سنتز شده است. این واکنش توسط باز پتاسیم کربنات محلول از طریق o-آلکیلاسیون و سپس یک واکنش آمیداسیون درون مولکولی خود بخود در مدت زمان کوتاه انجام می شود. ترکیبات 4،1-بنزوکسازین به این روش با بهره خوب تا آلی ...
15 صفحه اولFirst-principles intermolecular binding energies in organic molecular crystals
The intermolecular binding (lattice) energies are calculated for the molecular crystals cyclotrimethylene trinitramine, pentaerythritol, and pentaerythritol tetranitrate using the CRYSTAL 98/03 and GAUSSIAN 98 programs, the DMOL program and the CASTEP program and compared with experiment. Calculating the theoretical intermolecular binding energy as a tool for testing the intrinsic quality of a ...
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heteropoly acids (hpa) and their salts have advantages as catalysts which make them both economically and environmentally attractive, strong br?nsted acidity, exhibiting fast reversible multi-electron redox transformations under rather mild conditions, very high solubility in polar solvents, fairly high thermal stability in the solid states, and efficient oxidizing ability, so that they are imp...
15 صفحه اولIntermolecular atom–atom bonds in crystals?1
The concept of interatomic bonds with more or less characteristic internuclear bond distances and bond energies is firmly established in molecular chemistry. The transfer of this concept to the world of intermolecular arrangements in crystals is appealing and has come into wide usage in discussions of actual and possible crystal structures. However, there are circumstances that render such a tr...
متن کاملLikelihood of atom–atom contacts in crystal structures of halogenated organic compounds
The likelihood of occurrence of intermolecular contacts in crystals of halogenated organic compounds has been analysed statistically using tools based on the Hirshfeld surface. Several families of small halogenated molecules (containing organic F, Cl, Br or I atoms) were analysed, based on chemical composition and aromatic or aliphatic character. The behaviour of crystal contacts was also probe...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2015
ISSN: 2053-2733
DOI: 10.1107/s2053273315092980