Gas-Phase Non-Identity SN2 Reactions of Halide Anions with Methyl Halides:  A High-Level Computational Study

1996 ◽  
Vol 118 (26) ◽  
pp. 6273-6284 ◽  
Author(s):  
Mikhail N. Glukhovtsev ◽  
Addy Pross ◽  
Leo Radom
Keyword(s):  
Gas Phase ◽  
Computational Study ◽  
Methyl Halides ◽  
Sn2 Reactions ◽  
Halide Anions ◽  
High Level

Gas-Phase Identity SN2 Reactions of Halide Anions and Methyl Halides with Retention of Configuration

1996 ◽  
Vol 118 (45) ◽  
pp. 11258-11264 ◽  
Author(s):  
Mikhail N. Glukhovtsev ◽  
Addy Pross ◽  
H. Bernhard Schlegel ◽  
Robert D. Bach ◽  
Leo Radom
Keyword(s):  
Gas Phase ◽  
Methyl Halides ◽  
Sn2 Reactions ◽  
Halide Anions

Topological and natural population analyses of gas-phase identity SN2 reactions of some methyl halides: Backside attack

2006 ◽  
Vol 419 (1-3) ◽  
pp. 179-183 ◽  
Author(s):  
Ali Ebrahimi ◽  
Hossein Roohi ◽  
Mostafa Habibi ◽  
Tahere Karimian ◽  
Rahele Vaziri
Keyword(s):  
Gas Phase ◽  
Natural Population ◽  
Methyl Halides ◽  
Sn2 Reactions ◽  
Population Analyses

Measurements of Solvent and Secondary Kinetic Isotope Effects for the Gas-Phase SN2 Reactions of Fluoride with Methyl Halides

1994 ◽  
Vol 116 (8) ◽  
pp. 3609-3610 ◽  
Author(s):  
Richard A. J. O'Hair ◽  
Gustavo E. Davico ◽  
Jale Hacaloglu ◽  
Thuy Thanh Dang ◽  
Charles H. DePuy ◽  
...  
Keyword(s):  
Gas Phase ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Methyl Halides ◽  
Sn2 Reactions ◽  
Kinetic Isotope

Comparison of the selectivity of [M(12-Crown-4)]+ (M=Li+, Na+, K+) complexes for halide anions and some neutral molecules; a computational study

2015 ◽  
Vol 14 (08) ◽  
pp. 1550057 ◽  
Author(s):  
Faranak Dastineh ◽  
Sadegh Salehzadeh ◽  
Mehdi Bayat ◽  
Yazdan Maghsoud
Keyword(s):  
Interaction Energy ◽  
Gas Phase ◽  
High Selectivity ◽  
Theoretical Study ◽  
Computational Study ◽  
Decomposition Analysis ◽  
Interaction Energies ◽  
Halide Anions ◽  
Bonding Interaction ◽  
M 12

A theoretical study on the selectivity of a series of [M(12C4)][Formula: see text] (M = Li[Formula: see text], Na[Formula: see text], K[Formula: see text], 12C4 = 12-crown-4) complexes for F[Formula: see text], Cl[Formula: see text] and Br[Formula: see text] anions and a number of neutral molecules (CH3CN, CH3OH, NH3, H2O, py, and 12C4) is reported. At first, it was shown that in the gas phase among all studied halide anions and neutral molecules, halides have much more bonding interaction with all [M(12C4)][Formula: see text] cations. Calculated interaction energies of above anions and [M(12C4)][Formula: see text] cations decrease from F[Formula: see text] to Br[Formula: see text]. Also the interaction energy of halide anions with [M(12C4)][Formula: see text] complexes, decreases from [Li(12C4)][Formula: see text] to [K(12C4)][Formula: see text]. The electron decomposition analysis showed that the bond between [M(12C4)][Formula: see text] complexes and both the neutral and anion guests is mainly electrostatic in nature. Then the selectivity of [M(12C4)][Formula: see text] complexes for studied anions and neutral molecules are compared in methanol, acetone, acetonitrile, and nitromethane solutions. It was shown that both the desolvation process of reactants and the strength of host–guest interactions have significant effect on the selectivities. Thus the selectivity of [Li(12C4)][Formula: see text] cation for NH3and H2O neutral molecules in solution, in contrast to the gas phase, is higher than that for bromide anion. The results of calculations showed that all [M(12C4)][Formula: see text] complexes, specially [Li(12C4)][Formula: see text], have high selectivity for F[Formula: see text] over other halide anions and neutral molecules.

scholarly journals Energetic and Structural Studies of Two Biomass-Derived Compounds: 6- and 7-hydroxy-1-indanones

2020 ◽  
Vol 10 (23) ◽  
pp. 8512
Author(s):  
Ana Luisa Ribeiro da Silva ◽  
Maria D. M. C. Ribeiro da Silva
Keyword(s):  
Gas Phase ◽  
Computational Study ◽  
Intramolecular Proton Transfer ◽  
Molecular Structures ◽  
Experimental Techniques ◽  
Hydroxyl Group ◽  
Enthalpies Of Formation ◽  
Calvet Microcalorimetry ◽  
Computational Calculations ◽  
High Level

The energetic study of 6-hydroxy-1-indanone and 7-hydroxy-1-indanone was performed using experimental techniques and computational calculations. The enthalpies of combustion and sublimation of the two compounds were determined and allowed to derive the corresponding gas-phase standard molar enthalpies of formation. For this purpose, static-bomb combustion calorimetry and drop-method Calvet microcalorimetry were the experimental techniques used. Further, the enthalpy of fusion of each compound was obtained from scanning differential calorimetry measurements. Additionally, the gas-phase standard molar enthalpies of formation of these compounds were calculated through high-level ab initio calculations. The computational study of the molecular structures of the indanones was carried out and two possible conformers were observed for 6-hydroxy-1-indanone. Furthermore, the energetic effects associated with the presence of one hydroxyl group as a substituent on the benzenic ring of 1-indanone were also evaluated. Both experimental and theoretical methods show that 7-hydroxy-1-indanone is thermodynamically more stable than the 6-isomer in the gaseous phase and these results provide evidence for the existence of a strong intramolecular H-bond in 7-hydroxy-1-indanone. Finally, the intramolecular proton transfer in 7-hydroxy-1-indanone has been evaluated and as expected, it is not energetically favorable.

Deuterium Kinetic Isotope Effects in the Gas-Phase SN2 Reactions of Solvated Fluoride Ions with Methyl Halides†

2004 ◽  
Vol 108 (45) ◽  
pp. 9887-9891 ◽  
Author(s):  
Shuji Kato ◽  
Jale Hacaloglu ◽  
Gustavo E. Davico ◽  
Charles H. DePuy ◽  
Veronica M. Bierbaum
Keyword(s):  
Gas Phase ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Fluoride Ions ◽  
Methyl Halides ◽  
Sn2 Reactions ◽  
Kinetic Isotope
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