The molecular structures of cis- and trans-1,2-dichloroethene: a real-time gas electron diffraction and ab initio study

Schäfer, Lothar; Ewbank, John D.; Siam, Khamis; Paul, David W.; Monts, David L.

doi:10.1016/0022-2860(86)87037-5

Cited by 25 publications

(19 citation statements)

References 14 publications

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“…31 It is seen that the calculated geometry agrees quite well with the experimental one for the neutral. Geometry changes upon ionization between the calculated results are also listed in Table 1.…”

Section: Resultssupporting

confidence: 67%

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One-Photon Mass-Analyzed Threshold Ionization Spectroscopy (MATI) of trans-Dichloroethylene (trans-C₂H₂Cl₂): Cation Structure Determination via Franck−Condon Fit

2006

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One-photon mass-analyzed threshold ionization (MATI) spectrum of trans-C 2 H 2 Cl 2 was obtained by using vacuum ultraviolet radiation generated by four-wave mixing in Kr. The ionization energy determined from the position of the 0-0 band in the spectrum was 9.6306 ( 0.0006 eV. Ten vibrational fundamentals for the cation were identified. The spectrum also displayed abundant overtones and combinations, most of which could be assigned adequately by comparing with the quantum chemical results. It was found that channel interaction was not important for this system. The equilibrium geometry of the cation was estimated through the Franck-Condon fit.

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Section: Resultssupporting

confidence: 67%

“…The ground-state geometry and the vibrational frequencies of the trans-C 2 H 2 Cl 2 neutral are available in the literature, 31,32 while the vibrational frequencies of the cation have been determined in this work. Accurate normal mode eigenvectors are difficult to get.…”

Section: Resultsmentioning

confidence: 99%

One-Photon Mass-Analyzed Threshold Ionization Spectroscopy (MATI) of trans-Dichloroethylene (trans-C₂H₂Cl₂): Cation Structure Determination via Franck−Condon Fit

2006

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“…Initially, structures were optimised starting from experimental values given by gas-phase electron diffraction [24,25] and microwave measurements [26] at the MP2 level of theory using a 6-311 G+(d,p) basis set. Optimised structures were very similar to the initially-input experimental structures.…”

Section: Ab Initio Calculationsmentioning

confidence: 99%

The photoionization dynamics of the three structural isomers of dichloroethene

et al. 2007

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In honour of Professor John Brown's 65 th birthday festschrift __________________________________________ Using tunable vacuum-UV radiation from a synchrotron, the threshold photoelectron spectrum, threshold photoelectron photoion coincidence spectrum and ion breakdown diagram of the 1,1, cis-1,2 and trans-1,2 isomers of C 2 H 2 Cl 2 have been recorded in the range 9−23 eV. The energies of the peaks in the threshold photoelectron spectrum are in good agreement with outer-valence Greens function caculations. The major difference between the isomers, both predicted and observed experimentally is that the F and G states of

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“…For the difluoroethylenes the geometry reported by Laurie and Pence 20 for the cis structure was used, whereas for the trans structure the original electron diffraction geometry given by Carlos et al was used 21 . For the dichloroethylenes the experimental geometries of Schäfer et al were used 18 .…”

Section: Resultsmentioning

confidence: 99%

“…Finally, the analysis was extended to the energy difference between cis and trans forms of 1,2-dichloroethylene in order to verify if the conclusions obtained for difluoroethylene also hold for its chlorine analogue. Except for a single previous RHF calculation developed by Schäfer et al 18 using 4-21G and 5-31G** basis sets (which points out the trans form as the most stable form), to our knowledge this is the first systematic ab initio study using several basis sets and different levels of calculation for dichloroethylenes.…”

Section: Introductionmentioning

confidence: 94%

Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities

Silva¹

2000

J. Braz. Chem. Soc.

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A técnica quimiométrica Planejamento Fatorial de Dois Níveis foi usada para avaliar os efeitos principais e de interação de modificações da função de onda no cálculo da diferença de energia (∆E) entre os isômeros cis e trans 1,2-dihaloetilenos, C 2 H 2 X 2 (X=F e Cl). O perfil fatorial é bastante diferente para esses dois sistemas. Os maiores efeitos no conjunto de base para a descrição do cis-1,2-difluoroetileno como o isômero mais estável são funções de polarização e funções difusas. Em contraste, correlação eletrônica, a nível MP2, e a inclusão de funções de polarização no conjunto de base são os maiores efeitos descrevendo o cis-1,2-dicloroetileno como o isômero mais estável. Em ambos os sistemas, os efeitos de interação são menores que os efeitos principais.The chemometric technique Two Level Factorial Design was used to evaluate the principal and interaction effects of wave function modifications on calculated energy differences (∆E) between the cis and trans isomers of 1,2-dihaloethylenes, C 2 H 2 X 2 (X=F and Cl). The factorial profile of ∆E is quite different for these systems. The addition of polarization and diffuse functions to the basis set have the largest effects in describing cis 1,2-difluoroethylene as the most stable isomer. In contrast electronic correlation, at the MP2 level, and the inclusion of polarization functions in the basis set have the largest effects in describing the cis form as the most stable one in the 1,2-dichloroethylenes. In both systems the interaction effects are smaller than the principal effects.

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The molecular structures of cis- and trans-1,2-dichloroethene: a real-time gas electron diffraction and ab initio study

Cited by 25 publications

References 14 publications

One-Photon Mass-Analyzed Threshold Ionization Spectroscopy (MATI) of trans-Dichloroethylene (trans-C₂H₂Cl₂): Cation Structure Determination via Franck−Condon Fit

One-Photon Mass-Analyzed Threshold Ionization Spectroscopy (MATI) of trans-Dichloroethylene (trans-C₂H₂Cl₂): Cation Structure Determination via Franck−Condon Fit

The photoionization dynamics of the three structural isomers of dichloroethene

Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities

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The molecular structures of cis- and trans-1,2-dichloroethene: a real-time gas electron diffraction and ab initio study

Cited by 25 publications

References 14 publications

One-Photon Mass-Analyzed Threshold Ionization Spectroscopy (MATI) of trans-Dichloroethylene (trans-C2H2Cl2): Cation Structure Determination via Franck−Condon Fit

One-Photon Mass-Analyzed Threshold Ionization Spectroscopy (MATI) of trans-Dichloroethylene (trans-C2H2Cl2): Cation Structure Determination via Franck−Condon Fit

The photoionization dynamics of the three structural isomers of dichloroethene

Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities

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Product

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One-Photon Mass-Analyzed Threshold Ionization Spectroscopy (MATI) of trans-Dichloroethylene (trans-C₂H₂Cl₂): Cation Structure Determination via Franck−Condon Fit

One-Photon Mass-Analyzed Threshold Ionization Spectroscopy (MATI) of trans-Dichloroethylene (trans-C₂H₂Cl₂): Cation Structure Determination via Franck−Condon Fit