Many-body force field models based solely on pairwise Coulomb screening do not simultaneously reproduce correct gas-phase and condensed-phase polarizability limits

2004 ◽  
Vol 120 (21) ◽  
pp. 9903-9906 ◽  
Author(s):  
Timothy J. Giese ◽  
Darrin M. York
Keyword(s):  
Force Field ◽  
Gas Phase ◽  
Condensed Phase ◽  
Body Force ◽  
Many Body

Interaction of Alkylamines with Cu Surfaces: A Metal–Organic Many-Body Force Field

2017 ◽  
Vol 121 (40) ◽  
pp. 22531-22541 ◽  
Author(s):  
Shih-Hsien Liu ◽  
Kristen A. Fichthorn
Keyword(s):  
Force Field ◽  
Body Force ◽  
Many Body ◽  
Metal Organic

Preparation and Pyrolysis of Stereoisomeric Bromobicyclo[n.1.0]alkanes ( n = 6, 8 , 10)

1987 ◽  
Vol 42 (4) ◽  
pp. 489-494 ◽  
Author(s):  
Eckehard V. Dehmlow ◽  
Roland Kramer
Keyword(s):  
Thermal Stability ◽  
Gas Phase ◽  
Condensed Phase ◽  
Secondary Products ◽  
Gas Phase Reactions ◽  
Stereoselective Reduction ◽  
Derivatives Of ◽  
Thermal Stability Of

Abstract The title compounds la-3c were prepared by stereoselective reduction of the respective dibromides. Pyrolysis gave allylic bromides (8, 9, 11) as primary and dienes (10, 12) as secondary products. Product ratios were independent of the stereochemistry of the starting materials. No differences of the rearrangement rates of the stereoisomers were observed in gas phase reactions of the derivatives of bicyclo[6.1.0]- and bicyclo[8.1.0]alkanes. With the larger bicyclo[10.1.0] derivatives, however, distinct differences in the thermal stability of cis-trans-isomers4c/5c or 2c/3c were found in condensed phase.

scholarly journals Surface Reactions in Interstellar Space

2002 ◽  
Vol 12 ◽  
pp. 55-57 ◽  
Author(s):  
Eric Herbst
Keyword(s):  
Surface Chemistry ◽  
Gas Phase ◽  
Condensed Phase ◽  
Current Knowledge ◽  
Surface Reactions ◽  
Future Research ◽  
Interstellar Space ◽  
Interstellar Molecules ◽  
Grain Surface

AbstractIt is impossible to explain the abundances of some gas-phase and most condensed-phase interstellar molecules without the use of grain chemistry. Nevertheless, grain-surface chemistry is relatively poorly understood for a variety of reasons. Our current knowledge of this chemistry and its use in interstellar models is discussed along with specific needs for future research.

Carbanion Rearrangements in the Gas Phase: The Unusual Claisen Rearrangement of Deprotonated Allyl Vinyl Ether

1990 ◽  
Vol 43 (9) ◽  
pp. 1479 ◽  
Author(s):  
PCH Eichinger ◽  
JH Bowie
Keyword(s):  
Gas Phase ◽  
Vinyl Ether ◽  
Condensed Phase ◽  
Claisen Rearrangement ◽  
Negative Ions ◽  
Marked Contrast ◽  
Wittig Rearrangement ◽  
Major Reaction

Allyl vinyl ether is reported to undergo a facile Wittig rearrangement to yield penta-1,4-dien-3-ol under base- catalysed conditions in the condensed phase. In marked contrast, the Wittig rearrangement is not a major reaction in the gas phase. Instead, initial rearrangement occurs by a Claisen process and subsequent fragmentations involve some of the most complex interconversions yet proposed for negative ions.

Determination of the Force Constants of Non-linear XY2 Molecules in the Gas-Phase by the GF Matrix Method

2004 ◽  
Vol 59 (9) ◽  
pp. 621-622 ◽  
Author(s):  
Fatih Ucun ◽  
Vesile Gūçlü
Keyword(s):  
Gas Phase ◽  
Condensed Phase ◽  
Matrix Method ◽  
Solid Phase ◽  
Force Constants ◽  
Matrix Solution ◽  
The Matrix ◽  
Newton Raphson ◽  
Raphson Method

The force constants of the internal coordinates of nonlinear XY2 molecules in the gas-phase were calculated by using the GF matrix method. The matrix solution was carried out by means a computer program built relative to the Newton-Raphson method and the calculations were listed in a table. The force constants of some molecules in the liquidand solid- phase were also found and compared with these ones, and it was seen that the force constants for more condensed phase are lower as in an agreement with having its lower frequency.

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