Can there be a multi-bond between noble gas and metal? A theoretical study of F2XeMoF2

2017 ◽  
Vol 19 (14) ◽  
pp. 9545-9550 ◽  
Author(s):  
Kunqi Gao ◽  
Li Sheng
Keyword(s):  
Double Bond ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Noble Gas ◽  
Multiple Bond

Towards noble-gas multiple bond: theoretical calculations predict the formation of a Xe–Mo double bond in the molecule, F2XeMoF2.

Theoretical study and synthesis of the reaction between triphenylphosphine, dialkyl acetylenedicarboxylates and 2-aminobenzimidazole, 2-hydroxy-3-nitropyridine or 1,2,3,4-tetrahydrocarbazole

2010 ◽  
Vol 75 (8) ◽  
pp. 785-805 ◽  
Author(s):  
Sayyed Mostafa Habibi-Khorassani ◽  
Malek Taher Maghsoodlou ◽  
Ali Ebrahimi ◽  
Reza Heydari ◽  
Nourollah Hazeri ◽  
...  
Keyword(s):  
Double Bond ◽  
Carbonyl Group ◽  
Heterocyclic Compounds ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Phosphorus Ylides ◽  
Geometrical Isomers ◽  
Dialkyl Acetylenedicarboxylates ◽  
Single Isomer ◽  
Stable Phosphorus Ylides

Triphenylphosphine reacts with dialkyl acetylenedicarboxylates in the presence of heterocyclic compounds, such as 2-aminobenzimidazole, 2-hydroxy-3-nitropyridine or 1,2,3,4-tetrahydrocarbazole to generate stable phosphorus ylides. Some ylides exist in solution as a mixture of two geometrical isomers as a result of restricted rotation around the carbon–carbon partical double bond resulting from conjugation of the ylide moiety with the adjacent carbonyl group, whereas others occur as a single isomer only. For this reason, the assignments of more stable Z- or E-isomers as the major or minor forms were investigated using theoretical calculations.

Gradient-Enhanced Inverse-Detected NMR Techniquesfor Determination of 1H-15N Coupling Constants in 2,2-Dimethylpenta-3,4-dienal Derivatives

1997 ◽  
Vol 62 (11) ◽  
pp. 1747-1753 ◽  
Author(s):  
Radek Marek
Keyword(s):  
Double Bond ◽  
Chemical Shifts ◽  
Multiple Bond ◽  
Coupling Constants ◽  
Single Quantum ◽  
Nmr Techniques ◽  
Phase Sensitive ◽  
Heteronuclear Coupling

Determination of 15N chemical shifts and heteronuclear coupling constants of substituted 2,2-dimethylpenta-3,4-dienal hydrazones is presented. The chemical shifts were determined by gradient-enhanced inverse-detected NMR techniques and 1H-15N coupling constants were extracted from phase-sensitive gradient-enhanced single-quantum multiple bond correlation experiments. Stereospecific behaviour of the coupling constants 2J(1H,15N) and 1J(1H,13C) has been used to determine the configuration on a C=N double bond. The above-mentioned compounds exist predominantly as E isomers in deuteriochloroform.

scholarly journals On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng'= He-Xe): Relationships betweenStructure, Stability, and Bonding Character

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1305
Author(s):  
Stefano Borocci ◽  
Felice Grandinetti ◽  
Nico Sanna
Keyword(s):  
Theoretical Calculations ◽  
Noble Gas ◽  
Structure Stability ◽  
Covalent Bonds ◽  
Dissociation Energies ◽  
Non Covalent Interactions ◽  
The Difference ◽  
Noble Gas Dimers ◽  
Covalent Interactions ◽  
Cluster Level

The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng' = He-Xe) compounds were explored by theoretical calculations performed at the coupled cluster level of theory. The nature of the stabilizing interactions was, in particular, assayed using a method recently proposed by the authors to classify the chemical bonds involving the noble-gas atoms. The bond distances and dissociation energies of the investigated ions fall in rather large intervals, and follow regular periodic trends, clearly referable to the difference between the proton affinity (PA) of the various Ng and Ng'. These variations are nicely correlated with the bonding situation of the (Ng-H-Ng)+ and (Ng-H-Ng')+. The Ng-H and Ng'-H contacts range, in fact, between strong covalent bonds to weak, non-covalent interactions, and their regular variability clearly illustrates the peculiar capability of the noble gases to undergo interactions covering the entire spectrum of the chemical bond.

Reactions of N+ ions with ethylene: a theoretical study on the addition mechanism into the olefin double bond

2004 ◽  
Vol 297 (1-3) ◽  
pp. 121-131 ◽  
Author(s):  
Marco Di Stefano ◽  
Marzio Rosi ◽  
Antonio Sgamellotti
Keyword(s):  
Double Bond ◽  
Theoretical Study

scholarly journals Experimental and Theoretical Study of the Enthalpy of Formation of 3,6-Diphenyl-1,2,4,5-Tetroxane Molecule

2002 ◽  
Vol 2 ◽  
pp. 455-460 ◽  
Author(s):  
N.L. Jorge ◽  
L.C.A. Leiva ◽  
M.G. Castellanos ◽  
M.E. Gomez Vara ◽  
L.F.R. Cafferata ◽  
...  
Keyword(s):  
Vapor Pressure ◽  
Enthalpy Of Formation ◽  
Vapor Phase ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Basis Set ◽  
Sublimation Enthalpy ◽  
Combustion Heat ◽  
Different Temperatures ◽  
The Enthalpy Of Formation

We report the results obtained for the experimental determination and the theoretical calculation of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule. The experimental work was performed using a macrocalorimeter to measure the combustion heat, and the sublimation enthalpy was determined via the measurement of the vapor pressure at equilibrium with the vapor phase at different temperatures resorting to the Clapeyron-Claussius equation. Theoretical calculations were performed using semiempirical AM1 and PM3 methods as well asab initiotechniques at the 3-21, 6-31G(d,p), and 6-311G(d,p) basis set levels.

scholarly journals Theoretical Study of the Double-Bond Isomerization of 1-Hexene to cis-2-Hexene over ZSM-5 Zeolite

2011 ◽  
Vol 27 (05) ◽  
pp. 1081-1088
Author(s):  
LI Yan-Feng ◽  
◽  
ZHU Ji-Qin ◽  
LIU Hui ◽  
HE Peng ◽  
...  
Keyword(s):  
Double Bond ◽  
Theoretical Study ◽  
Double Bond Isomerization

SEMICONDUCTOR BEHAVIOR OF 2, 5-AROMATIC DISUBSTITUTED PYROLLES, AN EXPERIMENTAL AND THEORETICAL STUDY

2012 ◽  
Vol 1483 ◽  
Author(s):  
L. Fomina ◽  
C. Y. León Valdivieso ◽  
G. Zaragoza Galán ◽  
M. Bizarro ◽  
I. P. Zaragoza ◽  
...  
Keyword(s):  
Thin Films ◽  
Nitrogen Atom ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Electrical Characterization ◽  
Semiconductor Behavior ◽  
Substituted Pyrroles ◽  
Nitro Benzene

ABSTRACTTheoretical calculations were performed on 2, 5-aromatic substituted pyrroles which have a nitro-benzene or a cyano-benzene link to the nitrogen atom of the pyrrol fragment. The molecules manifested interesting semiconductor behavior that was confirmed when thin films were prepared and their corresponding electrical characterization undertaken. The reason for this behavior is discussed, with reference to the electron withdrawing feature of the substituents in the benzene chain.

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