期刊
JOURNAL OF ORGANOMETALLIC CHEMISTRY
卷 794, 期 -, 页码 206-215出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2015.07.013
关键词
Silatranes; Phosphatranes; Atranes; Pnicogen bonds; Tetrel bonds; DFT
资金
- Spanish Ministerio de Economia y Competitividad [CTQ2012-35513-C02-02]
- Comunidad Autonoma de Madrid [S2013/MIT-2841]
Theoretical calculations of 87 atranes, 113 considering the different endo/exo conformations, with combinations of B, C, N, Al, Si, P and Ge atoms at the bridgehead positions have been performed at the B3LYP/6-311++G(d,p) level. Using the optimized minimum energy geometries we have calculated their chemical shifts (GIAO approximation) and their indirect spin spin coupling constants J as well as the reduced coupling constants K. Besides, a topological analysis was carried out with the Atoms in Molecules Theory (AIM). When available, experimental data will be reported and compared with calculations. (C) 2015 Elsevier B.V. All rights reserved.
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