Where Are the Hydrogen Atoms in [(η5-C5H5)(PH3)2W(H2SiMe2)]+? A Theoretical Study

2004 ◽  
Vol 23 (12) ◽  
pp. 2944-2948 ◽  
Author(s):  
Krishna K. Pandey ◽  
Matthias Lein ◽  
Gernot Frenking
Keyword(s):  
Theoretical Study ◽  
Hydrogen Atoms

Theoretical Study of the CH4·(H2O)2and CH4. H5O2+Complexes. Three-Hydrogen-Atoms Interaction

2003 ◽  
Vol 107 (38) ◽  
pp. 7546-7551 ◽  
Author(s):  
Eugene S. Kryachko ◽  
Thérèse Zeegers-Huyskens
Keyword(s):  
Theoretical Study ◽  
Hydrogen Atoms

Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms

2008 ◽  
Vol 455 (1-3) ◽  
pp. 20-25 ◽  
Author(s):  
Li Wang ◽  
Jing-yao Liu ◽  
Su-qin Wan ◽  
Ze-sheng Li
Keyword(s):  
Theoretical Study ◽  
Hydrogen Atoms

scholarly journals Theoretical Study of N-Heterocyclic-Carbene–ZnX2 (X = H, Me, Et) Complexes

Materials ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 6147
Author(s):  
Mirosław Jabłoński
Keyword(s):  
Theoretical Study ◽  
Twist Angle ◽  
Steric Effects ◽  
Torsional Angle ◽  
Steric Repulsion ◽  
Hydrogen Atoms ◽  
Wide Range ◽  
The Relationship ◽  
Tetrel Bonds ◽  
Negligible Influence

This article discusses the properties of as many as 30 carbene–ZnX2 (X = H, Me, Et) complexes featuring a zinc bond C⋯Zn. The group of carbenes is represented by imidazol-2-ylidene and its nine derivatives (labeled as IR), in which both hydrogen atoms of N-H bonds have been substituted by R groups with various spatial hindrances, from the smallest Me, iPr, tBu through Ph, Tol, and Xyl to the bulkiest Mes, Dipp, and Ad. The main goal is to study the relationship between type and size of R and X and both the strength of C⋯Zn and the torsional angle of the ZnX2 plane with respect to the plane of the imidazol-2-ylidene ring. Despite the considerable diversity of R and X, the range of dC⋯Zn is quite narrow: 2.12–2.20 Å. On the contrary, D0 is characterized by a fairly wide range of 18.5–27.4 kcal/mol. For the smallest carbenes, the ZnX2 molecule is either in the plane of the carbene or is only slightly twisted with respect to it. The twist angle becomes larger and more varied with the bulkier R. However, the value of this angle is not easy to predict because it results not only from the presence of steric effects but also from the possible presence of various interatomic interactions, such as dihydrogen bonds, tetrel bonds, agostic bonds, and hydrogen bonds. It has been shown that at least some of these interactions may have a non-negligible influence on the structure of the IR–ZnX2 complex. This fact should be taken into account in addition to the commonly discussed R⋯X steric repulsion.

Theoretical Study of the Reaction of Hydrogen Atoms with Three Pentene Isomers: 2-Methyl-1-butene, 2-Methyl-2-butene, and 3-Methyl-1-butene

2020 ◽  
Vol 124 (51) ◽  
pp. 10649-10666
Author(s):  
Jennifer Power ◽  
Kieran P. Somers ◽  
Shashank S. Nagaraja ◽  
Weronika Wyrebak ◽  
Henry J. Curran
Keyword(s):  
Theoretical Study ◽  
Hydrogen Atoms

scholarly journals Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates

2000 ◽  
Vol 65 (5-6) ◽  
pp. 417-430 ◽  
Author(s):  
Biljana Minceva-Sukarova ◽  
Liljana Andreeva ◽  
Ljupco Pejov ◽  
Vladimir Petrusevski
Keyword(s):  
Guest Molecule ◽  
Theoretical Study ◽  
Far Infrared ◽  
Spectroscopic Properties ◽  
Host Lattice ◽  
Hydrogen Atoms ◽  
Crystalline Field ◽  
Theoretical Approaches ◽  
Guest Species ◽  
Insight Into

Hofmann type clatharates are host-guest compounds with the general formula M(NH3)2M'(CN)4.2G, in which M(NH3)2M'(CN)4 is the host lattice and G is benzene, the guest molecule. In previous studies, host-guest interactions have been investigated by analyzing the RT and LNT vibrational (infrared, far infrared and Raman) spectra of these clathrates. All the observed changes in the vibrational spectra of these clathrates are referred to a host-guest interaction originating from weak hydrogen bonding between the ammonia hydrogen atoms from the host lattice and the p electron cloud of the guest (benzene) molecules. In order to obtain an insight into the relative importance of the local crystalline field vs. the anharmonicity effects on the spectroscopic properties of the guest species upon enclathration, as well as to explain the observed band shifts and splittings, several quantum theoretical approaches are proposed.

Theoretical study of associative ionization of hydrogen atoms

1988 ◽  
Vol 88 (7) ◽  
pp. 4552-4553 ◽  
Author(s):  
Hidekazu Takagi ◽  
Hiroki Nakamura
Keyword(s):  
Theoretical Study ◽  
Hydrogen Atoms ◽  
Associative Ionization
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