Just a moment - c2h4 + o2 + hcl arrow c2h4cl2 + h2o

The method used is AM1, although other methods could, of course, be used.The calculations described here do not depend on the method used.

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Description of Reactants:

Ethylene and hydrogen chloride khung distinct species separated by alarge distance.The H-Cl distance is 1.283 Angstroms. DHf
C2H4: +16.45 Kcal/mol; DHf
HCl: -24.61 Kcal/mol; DHf C2H4+ HCl: -8.19 Kcal/mol

Description of Transition State:

The H -- Cl distance has increased to 1.630 Angstroms, the H -- C distance is 1.424 A, and the Cl -- C distance is 2.268 Angstroms.DHf: +34.84 Kcal/mol.

Description of Products:

In Chloroethylene, the C-H distance is 1.117 Angstroms, the C-Cl distance is1.758 A, and the H -- Cl distance is 2.932A. DHf
C2H5Cl: -26.19 Kcal/mol.

Use of a GRID khổng lồ generate thetransition state:

An obvious, and incorrect, way khổng lồ find the transition statewould be khổng lồ generate the potential energy surface bản đồ in which one directionrepresented the C -- H stretch and the other represented the C -- Cl stretch.In this map, the C - H distance is varied from 1.1 to 1.7 A, and the C - Cldistance is varied from 2.0 to 2.6 Angstroms. The resulting map shows an obviously incorrect structure in the region of the transitionstate, in that the ridge is quite sharp.. Examination of the geometries in the region of the transition stateshowed that two distinct types of structure: (a) a product-like structure inwhich the H -- Cl distance was large, and (b) a reactant-like structure, inwhich the H -- Cl distance was small. At no point was the H -- Cl distancesimilar to that in the transition state. The conclusion lớn bedrawn was that the map did not include geometries related to lớn the transitionstate, despite the fact that geometries intermediate between reactants andtransition state, và geometries intermediate between transition state andproduct were generated.

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However, by using these intermediate geometries, one from eachside of the transition state, a SADDLEcalculation can be run, khổng lồ generate a good approximation lớn the transitionstate. This can then be further refined using TS,and finally the transition state could be characterized using FORCE.

Here, the starting points for the SADDLE calculation wereobtained from the đầu ra from the GRID or maps calculation. If such acalculation had not been done, the SADDLE calculation could have been startedusing the reactants & products only. The difference would have been thatthe SADDLE calculation would have taken longer khổng lồ run.

Note that in the Markovnikov reaction, the first step isaddition of Cl(.) khổng lồ C2H4, followed by addition of HCl tothe resulting C2H4Cl. This gives rise to theproduct, CH3CH2Cl + Cl(.).

U1 Alchemy: Matter, Atomic Structure, & Bonding
U2 Smells: Molecular Structure and Properties
U3 Weather: Phase Changes & Behaviour Of Gases
U4 Toxins: Stoichiometry, Solution Chemistry, & Acids và Bases
U5 Fire: Energy , Thermodynamics, and Oxidation-reduction
U6 Showtime: Reversible Reactions and Chemical Equilibriumexpand_more
U4.1 Toxic Reactions: Chemical Equations
U4.2 Making Predictions: Observing Change
U4.3 Spare Change: Physical Versus Chemical Change
U4.4 Some Things Never Change: Conservation Of Mass
U4.5 Atom Inventory: Balancing Chemical Equations
U4.6 What's Your Reaction?: Types Of Reactions
U4.7 Lethal Dose: Toxicity
U4.8 Make It Count: Counting By Weighing
U4.9 Billions & Billions: Avogadro's Number
U4.10 What's In A Mole?: Molar Mass
U4.11 Mountains Into Molehills: Mass-mole Conversions
U4.12 How Sweet It Is: Comparing Amounts
U4.13 Bearly Alive: Solution Concentration
U4.14 Drop In: Molecular Views
U4.15 Holey Moley: Preparing Solutions
U4.16 Is It Toxic? Mystery Solutions
U4.17 Heartburn: Acids and Bases
U4.18 Pass The Proton: Acid-base Theories
U4.19 Phooer!: và Ph
U4.20 Watered Down: Dilution
U4.21 Neutral Territory: Neutralization Reactions
U4.22 Drip Drop: Titration
U4.23 Solid Evidence: Precipitation Reactions
U4.24 Mole lớn Mole: Mole Ratios
U4.25 Mole Tunnel: Stoichiometry
U4.26 Get The Lead Out: Limiting Reactant and Percent Yield
Chapter Questionsexpand_more
Problem SI3REProblem SI4REProblem SII1REProblem SII2REProblem SII3REProblem SII5REProblem SII6REProblem SIII1REProblem SIII2REProblem SIII3REProblem SIII4REProblem SIII5REProblem SIII6REProblem SIII7REProblem SIII8REProblem SIV1REProblem SIV2REProblem SIV3REProblem SIV4REProblem SV1REProblem SV2REProblem SV3REProblem 1REProblem 4REProblem 5REProblem 6REProblem 7REProblem 8REProblem 9REProblem 10REProblem 11REProblem 12REformat_list_bulleted


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