Search results for "Butane"
showing 4 items of 184 documents
Effect of Gold(I) on the Room-Temperature Phosphorescence of Ethynylphenanthrene.
2020
The synthesis of two series of gold(I) complexes containing the general formulae PR 3 ‐Au‐C≡C‐phenanthrene (PR 3 = PPh 3 ( 1a / 2a ), PMe 3 ( 1b / 2b ), PNaph 3 ( 1c / 2c )) or (diphos)(Au‐C≡C‐phenanthrene) 2 (diphos = 1,1‐ bis (diphenylphosphino)methane, dppm ( 1d / 2d ); 1,4‐ bis (diphenylphosphino)butane, dppb ( 1e / 2e )) have been synthesized. The two series differ on the position of the alkynyl substituent on the phenanthrene chromophore, being at the 9‐position (9‐ethynylphenanthrene) for the L1 ‐series and at the 2‐position (2‐ethynylphenanthrene) for the L2 ‐series. The compounds have been fully characterized by 1 H and 31 P NMR and IR spectroscopy, mass spectrometry and single cry…
Force Distribution Analysis of Mechanochemically Reactive Dimethylcyclobutene
2013
Internal molecular forces can guide chemical reactions, yet are not straightforwardly accessible within a quantum mechanical description of the reacting molecules. Here, we present a force-matching force distribution analysis (FM-FDA) to analyze internal forces in molecules. We simulated the ring opening of trans-3,4-dimethylcyclobutene (tDCB) with on-the-fly semiempirical molecular dynamics. The self-consistent density functional tight binding (SCC-DFTB) method accurately described the force-dependent ring-opening kinetics of tDCB, showing quantitative agreement with both experimental and computational data at higher levels. Mechanical force was applied in two different ways, namely, exter…
CCDC 1048423: Experimental Crystal Structure Determination
2015
Related Article: Suraj Mondal, Shuvankar Mandal, Luca Carrella, Arpita Jana, Michel Fleck, Andreas Köhn, Eva Rentschler, and Sasankasekhar Mohanta|2015|Inorg.Chem.|54|117|doi:10.1021/ic501900d
CCDC 2019551: Experimental Crystal Structure Determination
2020
Related Article: Araceli Aquino, Francisco J. Caparrós, Gabriel Aullón, Jas S. Ward, Kari Rissanen, Yongsik Jung, Hyeonho Choi, João Carlos Lima, Laura Rodríguez|2020|Chem.-Eur.J.|27|1810|doi:10.1002/chem.202004051