Theoretical Prediction of Stable Noble-Gas Anions XeNO2−and XeNO3−with very Short Xenon−Nitrogen Bond Lengths

2010 ◽  
Vol 114 (34) ◽  
pp. 9359-9367 ◽  
Author(s):  
Yi-Lun Sun ◽  
Jie-Ting Hong ◽  
Wei-Ping Hu
Keyword(s):  
Theoretical Prediction ◽  
Noble Gas ◽  
Bond Lengths ◽  
Nitrogen Bond

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

Theoretical prediction of new noble-gas molecules FNgBNR (Ng = Ar, Kr, and Xe; R = H, CH3, CCH, CHCH2, F, and OH)

2013 ◽  
Vol 15 (24) ◽  
pp. 9701 ◽  
Author(s):  
Jien-Lian Chen ◽  
Chang-Yu Yang ◽  
Hsiao-Jing Lin ◽  
Wei-Ping Hu
Keyword(s):  
Theoretical Prediction ◽  
Noble Gas ◽  
Gas Molecules

scholarly journals Theoretical prediction of noble-gas compounds: Ng–Pd–Ng and Ng–Pt–Ng

2006 ◽  
Vol 125 (15) ◽  
pp. 154308 ◽  
Author(s):  
Yuriko Taketsugu ◽  
Tetsuya Taketsugu ◽  
Takeshi Noro
Keyword(s):  
Theoretical Prediction ◽  
Noble Gas

Theoretical Prediction of Noble Gas Inserted Thioformyl Cations: HNgCS+ (Ng = He, Ne, Ar, Kr, and Xe)

2014 ◽  
Vol 119 (11) ◽  
pp. 2233-2243 ◽  
Author(s):  
Ayan Ghosh ◽  
Debashree Manna ◽  
Tapan K. Ghanty
Keyword(s):  
Theoretical Prediction ◽  
Noble Gas

Nuclear Quadrupole Double Resonance of Compounds with Transannular Boron—Nitrogen Bonds

1986 ◽  
Vol 41 (1-2) ◽  
pp. 200-202 ◽  
Author(s):  
A. Lötz ◽  
J. Voitländer ◽  
D. Stephenson ◽  
J. A. S. Smith
Keyword(s):  
Solid State ◽  
Double Resonance ◽  
Bond Lengths ◽  
Ring Compounds ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Nitrogen Bonds ◽  
Electron Donation ◽  
Boron Nitrogen ◽  
Nitrogen Bond

The boron and nitrogen nuclear quadrupole double resonance spectra of several ring compounds with transannular boron-nitrogen bonds are reported. The electron donation from nitrogen to boron as seen by their quadrupole coupling parallels the boron-nitrogen bond lengths. One of the compounds exhibits a transannular valence topomerisation between two identical boron-nitrogen pairs in solution which is frozen in the solid state but may possibly exist in a preformed state of this equilibrium from its quadrupole coupling. The oxygen-boron π-bond in boroxines, whose extent is deduced from the quadrupole coupling in one of the compounds with a boroxine-like structure at boron and in (PhBO)3, is approximately half as strong as the nitrogen-boron π-bond in borazine.

Noble-Gas-Inserted Fluoro(sulphido)boron (FNgBS, Ng = Ar, Kr, and Xe): A Theoretical Prediction

2015 ◽  
Vol 119 (22) ◽  
pp. 5732-5741 ◽  
Author(s):  
Ayan Ghosh ◽  
Sourav Dey ◽  
Debashree Manna ◽  
Tapan K. Ghanty
Keyword(s):  
Theoretical Prediction ◽  
Noble Gas

Theoretical Prediction of Noble Gas Containing Anions FNgO-(Ng = He, Ar, and Kr)

2005 ◽  
Vol 127 (25) ◽  
pp. 9241-9245 ◽  
Author(s):  
Tsung-Hui Li ◽  
Chun-Hao Mou ◽  
Hui-Ru Chen ◽  
Wei-Ping Hu
Keyword(s):  
Theoretical Prediction ◽  
Noble Gas

Neue Übergangsmetallkomplexe mit dem Liganden Me2S(O )=NPPh2=N— /New Transition Metal Complexes with the Ligand Me2S(O)=NPPh2=N —

1989 ◽  
Vol 44 (1) ◽  
pp. 35-40 ◽  
Author(s):  
Herbert W. Roesky ◽  
Frank Schrumpf ◽  
Mathias Noltemeyer
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Molar Ratio ◽  
Bond Lengths ◽  
Nitrogen Bond

Abstract S,S-Dimethylsulfoximinato-diphenyl-N-trimethylsilylphosphoranylidenamin (1) reacts in a molar ratio of 1:1 with TiCl4, CpTiCl3, (Cp = C5H5), VOCl3, and Cp*TaCl4 (Cp* = C5Me5) to yield the 1:1 adduct 1 · TiCl4 (2) and the substituted products Me2S(O) = NPPh2 = N-TiCpCl2 (3), Me2S(O) = NPPh2=N-VOCl2 (4) and Me2S(O) = NPPh2 = N-TaCp*Cl3 (5). The structures of 3, 4 and 5 show short metal-nitrogen bond lengths.

Theoretical prediction on the structures and stability of the noble-gas containing anions FNgCC− (Ng=He, Ar, Kr, and Xe)

2012 ◽  
Vol 137 (19) ◽  
pp. 194303 ◽  
Author(s):  
Chia-Yu Peng ◽  
Chang-Yu Yang ◽  
Yi-Lun Sun ◽  
Wei-Ping Hu
Keyword(s):  
Theoretical Prediction ◽  
Noble Gas
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