scholarly journals Coinage metal exciplexes with helium atoms: a theoretical study of M*(2L)Hen (M = Cu, Ag, Au; L = P,D)

2013 ◽  
Vol 15 (42) ◽  
pp. 18410 ◽  
Author(s):  
Fausto Cargnoni ◽  
Alessandro Ponti ◽  
Massimo Mella
Keyword(s):  
Theoretical Study ◽  
Coinage Metal ◽  
Helium Atoms

Theoretical study of the X Σ2+ states of the neutral CM–RG complexes (CM=coinage metal, Cu, Ag, and Au and RG=rare gas, He–Rn)

2010 ◽  
Vol 132 (18) ◽  
pp. 184301 ◽  
Author(s):  
Adrian M. Gardner ◽  
Richard J. Plowright ◽  
Mark J. Watkins ◽  
Timothy G. Wright ◽  
W. H. Breckenridge
Keyword(s):  
Theoretical Study ◽  
Rare Gas ◽  
Coinage Metal

Theoretical study of synergistic effects between anion–π and metal–Lp interactions

RSC Advances ◽  
2015 ◽  
Vol 5 (94) ◽  
pp. 76912-76918 ◽  
Author(s):  
Meng Gao ◽  
Guanqing Gao ◽  
Qingzhong Li ◽  
Xin Yang ◽  
Wenzuo Li ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Synergistic Effects ◽  
Coinage Metal ◽  
Cooperativity Effects

Interesting cooperativity effects are observed when the anion–π and coinage-metal–Lp interactions coexist in the same multicomponent.

scholarly journals Adsorption of helium on a charged propeller molecule: hexaphenylbenzene

2021 ◽  
Vol 75 (11) ◽  
Author(s):  
Siegfried Kollotzek ◽  
Florent Calvo ◽  
Serge Krasnokutski ◽  
Fabio Zappa ◽  
Paul Scheier ◽  
...  
Keyword(s):  
Mass Spectra ◽  
Theoretical Study ◽  
Crystalline Solid ◽  
Aromatic Rings ◽  
Helium Nanodroplets ◽  
Helium Atoms ◽  
Dissociation Energies ◽  
Propeller Blades ◽  
Dynamics Simulations ◽  
Good Agreement

Abstract Physisorption on planar or curved graphitic surfaces or aromatic rings has been investigated by various research groups, but in these studies, the substrate was usually strictly rigid. Here, we report a combined experimental and theoretical study of helium adsorption on cationic hexaphenylbenzene (HPB), a propeller-shaped molecule. The orientation of its propeller blades is known to be sensitive to the environment, with substantial differences between the molecule in the gas phase and in the crystalline solid. Mass spectra of He$$_{n}$$ n HPB$$^{+}$$ + , synthesized in helium nanodroplets, indicate enhanced stability for ions containing $$n = 2, 4, 14, 28, 42, 44$$ n = 2 , 4 , 14 , 28 , 42 , 44 , or 46 helium atoms. Path-integral molecular dynamics simulations reveal a significant dependence of the dissociation energy on the details of the HPB geometry. Good agreement between the experimental data and calculated dissociation energies is obtained, provided that the symmetry of HPB$$^{+}$$ + is reduced from $$D_{6}$$ D 6 to $$D_{2}$$ D 2 , such a lower symmetry being suggested from quantum chemical calculations as arising upon electron removal. Graphic Abstract

scholarly journals Catalytic cross-coupling of diazo compounds with coinage metal-based catalysts: an experimental and theoretical study

2013 ◽  
Vol 42 (12) ◽  
pp. 4132 ◽  
Author(s):  
Ivan Rivilla ◽  
W. M. C. Sameera ◽  
Eleuterio Alvarez ◽  
M. Mar Díaz-Requejo ◽  
Feliu Maseras ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Cross Coupling ◽  
Diazo Compounds ◽  
Coinage Metal

Probing the structural and electronic properties of doped gallium oxide and sulfide, M(GaX2)2 where M = alkali or coinage metal; X = O, S

RSC Advances ◽  
2015 ◽  
Vol 5 (128) ◽  
pp. 106141-106150
Author(s):  
N. Seeburrun ◽  
I. A. Alswaidan ◽  
H.-K. Fun ◽  
E. F. Archibong ◽  
P. Ramasami
Keyword(s):  
Electronic Properties ◽  
Gallium Oxide ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Coinage Metal ◽  
Structural And Electronic Properties ◽  
Sulfide Clusters ◽  
Equilibrium Geometries

A theoretical study on the equilibrium geometries, vibrational frequencies and electronic features of a series of doped gallium oxide and sulfide clusters, M(GaX2)2 (M = alkali or coinage metal; X = O or S), was conducted.

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