Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations.
作者： Max E. Easton , Bun Chan , Anthony F. Masters , Leo Radom , Thomas Maschmeyer
关键词: Previously treated 、 Computational chemistry 、 Critical point (thermodynamics) 、 Halogen bond 、 Chemical physics 、 Chemical stability 、 Quantum chemical 、 Chemistry 、 Density functional theory
摘要: The bonding environments of some polybromide monoanions and networks were examined by quantum-chemical methods to investigate electronic interactions between dibromine-dibromine contacts. Examination thermodynamic parameters a bond critical point analysis give strong evidence for such modes, which have been previously treated disparately in the literature. stability large polybromides up [Br37 ](-) was also predicted these methods.
sci-hub.se 参考文章(29)
L. Kloo, Catenated Compounds – Group 17 – Polyhalides Reference Module in Chemistry, Molecular Sciences and Chemical Engineering#R##N#Comprehensive Inorganic Chemistry II (Second Edition)#R##N#From Elements to Applications. ,vol. 1, pp. 233- 249 ,(2013) , 10.1016/B978-0-08-097774-4.00109-1
Thomas Vent-Schmidt, Felix Brosi, Jens Metzger, Tobias Schlöder, Xuefeng Wang, Lester Andrews, Carsten Müller, Helmut Beckers, Sebastian Riedel, Fluorreiche Fluoride – neue Erkenntnisse über die Chemie von Polyfluoridanionen Angewandte Chemie. ,vol. 127, pp. 8397- 8401 ,(2015) , 10.1002/ANGE.201502624
Michael Wolff, Jens Meyer, Claus Feldmann, [C4MPyr]2[Br20]: ionic-liquid-based synthesis of a three-dimensional polybromide network. Angewandte Chemie. ,vol. 50, pp. 4970- 4973 ,(2011) , 10.1002/ANIE.201004804
Jeffrey P. Merrick, Damian Moran, Leo Radom, An Evaluation of Harmonic Vibrational Frequency Scale Factors Journal of Physical Chemistry A. ,vol. 111, pp. 11683- 11700 ,(2007) , 10.1021/JP073974N
Bun Chan, Jia Deng, Leo Radom, G4(MP2)-6X: A cost-effective improvement to G4(MP2) Journal of Chemical Theory and Computation. ,vol. 7, pp. 112- 120 ,(2011) , 10.1021/CT100542X
Michael Wolff, Jens Meyer, Claus Feldmann, [C4MPyr]2[Br20] – ein dreidimensionales Polybromidnetzwerk durch Synthese in ionischen Flüssigkeiten† Angewandte Chemie. ,vol. 123, pp. 5073- 5077 ,(2011) , 10.1002/ANGE.201004804
Per H. Svensson, Lars Kloo, Synthesis, structure, and bonding in polyiodide and metal iodide-iodine systems. Chemical Reviews. ,vol. 103, pp. 1649- 1684 ,(2003) , 10.1021/CR0204101
A. Bondi, van der Waals Volumes and Radii The Journal of Physical Chemistry. ,vol. 68, pp. 441- 451 ,(1964) , 10.1021/J100785A001
Hans-Joachim Werner, Peter J. Knowles, Gerald Knizia, Frederick R. Manby, Martin Schütz, Molpro: a general-purpose quantum chemistry program package Wiley Interdisciplinary Reviews: Computational Molecular Science. ,vol. 2, pp. 242- 253 ,(2012) , 10.1002/WCMS.82
Heike Haller, Sebastian Riedel, Recent Discoveries of Polyhalogen Anions - from Bromine to Fluorine Zeitschrift für anorganische und allgemeine Chemie. ,vol. 640, pp. 1281- 1291 ,(2014) , 10.1002/ZAAC.201400085