کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1408852 | 1501773 | 2013 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The effects of P-T changes on intermolecular interactions in crystal structure of iodoform
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The effects of P-T changes on intermolecular interactions in crystal structure of iodoform The effects of P-T changes on intermolecular interactions in crystal structure of iodoform](/preview/png/1408852.png)
چکیده انگلیسی
The structural transition at different pressures of a halogen and hydrogen bonded molecular structure (iodoform, CHI3) is described. The pressures analyzed up to sample decomposition are 0.85 GPa (P1RT) and 2.15 GPa (P2RT); also room conditions (P0RT) and low temperature (106 K, P0LT) structures have been reported for comparison. The observed disorder-order phase transition, from P63/m to P63 space group, can be rationalized by the intermolecular interaction analysis. The shortening of the distances among iodoform planes, observed during the compression and the temperature decreasing, determines an ordering of molecular dipoles in a parallel arrangement: this phase transition causes a shortening of Iâ¯I halogen bondings. The BSSE corrected cohesive energies have been calculated for all structures at DFT/B3LYP level of theory using a periodic boundary condition code and the Grimme dispersion correction. Hirshfeld surfaces and electrostatic potential mapped on charge density isosurfaces have been computed and their features have been analyzed, in order to better understand the halogen intermolecular interactions that control the structural modification of iodoform crystal.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1041, 10 June 2013, Pages 106-112
Journal: Journal of Molecular Structure - Volume 1041, 10 June 2013, Pages 106-112
نویسندگان
Federica Bertolotti, Nadia Curetti, Piera Benna, Giuliana Gervasio,