Academic Journal
Overcoming the Inadequacy of X-ray Powder Diffraction in Reliable Hydrogen Location with the Aid of First Principles Calculations: Crystal Structure Determination of Orotaldehyde Monohydrate
| العنوان: | Overcoming the Inadequacy of X-ray Powder Diffraction in Reliable Hydrogen Location with the Aid of First Principles Calculations: Crystal Structure Determination of Orotaldehyde Monohydrate |
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| المؤلفون: | Leonardo Guidoni, Luigi Bencivenni, Claudia Sadun, Paolo Ballirano, GONTRANI, LORENZO |
| المساهمون: | Leonardo, Guidoni, Gontrani, Lorenzo, Luigi, Bencivenni, Claudia, Sadun, Paolo, Ballirano |
| سنة النشر: | 2009 |
| المجموعة: | Università degli Studi di Cagliari: UNICA IRIS |
| الوصف: | First principle calculations of periodic crystal structure were successfully combined with powder X-ray diffraction measures to determine the structure of orotaldehyde monohydrate. This approach was particularly helpful to overcome the inadequacy of powder X-ray diffraction to reliably locate the hydrogen atoms of the intermolecular bond network of the crystal molecules. Density functional calculations were accomplished for the free molecule and its cyclic dimers showing that the most stable centrosymmetric dimer is the building block of the molecular crystal. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | info:eu-repo/semantics/altIdentifier/pmid/19086793; info:eu-repo/semantics/altIdentifier/wos/WOS:000262140100045; volume:113; issue:1; firstpage:353; lastpage:359; numberofpages:7; journal:JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY; http://hdl.handle.net/11584/89010; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-62149112206; http://www.scopus.com/inward/record.url?eid=2-s2.0-62149112206&partnerID=65&md5=552f4d6a352d23015285121dd5099ed5 |
| DOI: | 10.1021/jp809076t |
| الاتاحة: | http://hdl.handle.net/11584/89010 https://doi.org/10.1021/jp809076t http://www.scopus.com/inward/record.url?eid=2-s2.0-62149112206&partnerID=65&md5=552f4d6a352d23015285121dd5099ed5 |
| رقم الانضمام: | edsbas.9C8176A8 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/jp809076t |
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