The Potential Function of Ethylene

Crawford, Bryce; Lancaster, John; Inskeep, Richard G.

doi:10.1063/1.1698989

Cited by 147 publications

(11 citation statements)

References 11 publications

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“…Therefore, the conclusion reached by Powell and Giauque, that the entropy discrepancy between the third law calorimetric entropy and the statistically calculated 'entropy was due to random end for end orientation of CH 2 = CH -CH 3 molecule in the crystal lattice, seems no longer valid. The reported entropies of propylene, calculated by the statistical thermodynamic method from the molecular and spectroscopic constants, are compared with those obtained from calorimetric measurements in table 11.…”

Section: Discussionmentioning

confidence: 99%

Ideal gas thermodynamic properties of ethylene and propylene

Chao

Zwolinski

1975

Journal of Physical and Chemical Reference Data

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The ideal gas thermodynamic properties [8"-H~, (CO -H~)/T, (8"-H~)/T, So, C;, Mlr, t..Cr, and log K f ] for ethylene and propylene in the temperature range 0 to 1500 K and at 1 ~tm have been calculated by the statistical thermodynamic method employing the most recent fundamental and molecular spectroscopic constants. The internal rotational contributions to thermodynamic properties for propylene were generated based on an internal rotation partition function formed by summation of interqal rotation energy levels. The energy levels were derived from the potential function V(cm -1) = 349.2 (1 -cos 30)-6.5 (I-cos 60). The calculated heat capacities and entropies were compared with the available experimental values.Rossini and Knowlton [20] measured the enthalpy of combustion (t1H~) of ethylene in oxygen at 298.15K and 1 atm to form CO~g) and H 2 0(t') as -337.28 ±O.07 kcal mol-I, by flame calorimetry~ Based on Il.Hr(298.15, CO 2 , g) =~94.051 and Il. Hr(298.15, H 2 0, t') =-68.315 kcal mol-1 [2l], the enthalpy of formation for ethylene was evaluated to be Il.Hf '(298.15, C 2H,4,g)=12.55± 0.10 kcal mol-l.Nume~ous other ll.H~values for ethylene have been reported in the literature [22][23][24][25][26][27][28][29]. Some investigations

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Section: Discussionmentioning

confidence: 99%

Ideal gas thermodynamic properties of ethylene and propylene

Chao

Zwolinski

1975

Journal of Physical and Chemical Reference Data

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“…The 1112 mode for trans-C2H 2 D 2 is found at 1300 cm-I, astonishingly close to the 1286-cm-1 frequency recorded for trans diimide. The 114 vibration of trans-C 2 H 2 D 2 comes closest in character to the 116 out-of-plane bending mode of N 2 H 2 .Crawford et al24 assign V4 of trans-C 2 H 2 D 2 at 988 em-I.…”

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confidence: 99%

Infrared Detection of Diimide, N2H2, and Imidogen, NH, by the Matrix Isolation Method

Rosengren¹,

Pimentel²

1965

The Journal of Chemical Physics

106

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Infrared and Raman spectra of solid and matrix isolated diimide, HNNH Hydrazoic acid labeled with deuterium and IoN was photolyzed in solid nitrogen at 20oK. The IoN multiplet splitting positively identifies absorptions of photolysis products as those of trans-N2H2 (at 1286 cm-I ) , trans-HNND (at 1481 and 1058 em-I), trans-N2D2 (at 946 cm-I ), and cis-N2H2 (at 3074 and 1279 em-I).The spectrum of trans-N2H2 is in agreement with a planar symmetric structure and the vibrational frequencies are quite close to corresponding vibrations of ethylene.Imidogen, NH, was also observed in both solid argon and in solid nitrogen as another photolysis product. The IoN splitting in the ammonia absorptions shows that the ammonia dimer in solid nitrogen has a cyclic structure.

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“…We will consider only the results obtained for the ground state. [20] that the vibration frequencies corresponding to the two flapping modes are quite close to each other, the cis-flapping frequency being slightly larger than the other one (949 cm -~, compared to 943 cm -1 for the trans mode). For infinitely small distortions it therefore requires less energy to flap the molecule in the trans form than in the cis form.…”

Section: Downloaded By [Wilfrid Laurier University] At 13:19 22 June mentioning

confidence: 83%

The distortions of the ethylene molecule in its low-lying excited states—A four-electron treatment

Burnelle

Litt

1965

Molecular Physics

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Calculations have been carried out on the low-lying excited states of ethylene, with a view of determining whether there appears a pyramidal arrangement of the bonds around each carbon atom, in addition to the twisting of the two CH2 groups. The two ~r-electrons and the two electrons of the CC c~-bond are treated as valence electrons; the core is formed by four hybrids pointing toward the hydrogen atoms, whose effect is neglected. The interaction between the valence electrons and the core is taken explicitly into account, but variation of the core energy with the distortions is neglected. It is found that in the (twisted) T state a flapping of the two CH~ groups produces a significant stabilization (0'7 ev for a tetrahedral arrangement of the bonds), whereas in the V state it causes an increase in energy. It appears from the study of the flapping in the non-twisted molecule that the relative stabilities of the cis-and trans-conformations in the ground state are not predicted correctly. This lack of success, which has been encountered also with other approximations in similar problems, stresses the need for more accurate calculations.

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The Potential Function of Ethylene

Cited by 147 publications

References 11 publications

Ideal gas thermodynamic properties of ethylene and propylene

Ideal gas thermodynamic properties of ethylene and propylene

Infrared Detection of Diimide, N2H2, and Imidogen, NH, by the Matrix Isolation Method

The distortions of the ethylene molecule in its low-lying excited states—A four-electron treatment

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