Electron density distribution in chloroethylene and substituted molecules according to the results ofAb initio calculations

Фешин, В. П.; Kon'shin, M. Yu.

doi:10.1007/bf02873834

Cited by 2 publications

(3 citation statements)

References 5 publications

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“…On the other hand, worse results are presented in ref. 18, in which all bond lengths and bond angles are underestimated and overestimated, respectively ; in particular the CÈC and CÈF bond distances are too short. ÈCHClF nated reacting with zinc in reÑuxing ethanol to a †ord a cisÈ trans mixture of CHCl2CHF which was condensed into a cryogenic trap cooled at dry ice temperature.…”

Section: Resultsmentioning

confidence: 99%

Theoretical molecular structure and experimental dipole moment of cis-1-chloro-2-fluoroethylene

Gambi

Cazzoli²,

Dore³

et al. 2000

Phys. Chem. Chem. Phys.

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The equilibrium geometry of cis-1-chloro-2-Ñuoroethylene has been evaluated using two di†erent ab initio methods : the coupled-cluster (CC) approach and MÔllerÈPlesset perturbation theory. Accurate predictions have been obtained. Using both methods, the dipole moment has been estimated numerically as energy derivative with respect to an applied electric Ðeld at zero Ðeld strength. The experimental dipole moment of cis-1-chloro-2-Ñuoroethylene has been determined by observing the Stark spectrum of the J \ 40, 4 ^ 31, 3 and J \ 41, 3 ^ 40, 4 transitions. The spectrum proÐle has been Ðtted to a model function computed as a sum of Lorentzian proÐles over the hyperÐne-Stark components, whose frequencies have been derived by diagonalizing the full rotationalÈquadrupole-Stark Hamiltonian matrix for each value of the applied electric Ðeld. Very good agreement between experimental and theoretical dipole moment has been obtained

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Section: Resultsmentioning

confidence: 99%

Theoretical molecular structure and experimental dipole moment of cis-1-chloro-2-fluoroethylene

Gambi

Cazzoli²,

Dore³

et al. 2000

Phys. Chem. Chem. Phys.

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“…12,13 The only experimental investigation on this molecule was performed a long time ago by Craig et al 3 Lowresolution infrared measurements both on cis-and trans-1chloro-2-fluoroethylene were carried out and vibrational fundamentals, overtones and combination bands of the main and deuterated isotopomers were assigned.…”

Section: Introductionmentioning

confidence: 99%

“…12 More recently, Feshin and Konshin carried out ab initio calculations at restricted Hartree-Fock (RHF)/6-31G* level in order to study the electron density distribution in chloroethylene and substituted molecules. 13 The lack of both experi-mental and theoretical accurate data for this molecule stimulated the present work in evaluating reliable molecular parameters. Thus, we have decided to perform a thorough study of the equilibrium structure, dipole moment and chlorine quadrupolar tensor taking into account both core correlation and finite basis set effects.…”

Section: Introductionmentioning

confidence: 99%

An ab initio study of trans-1-chloro-2-fluoroethylene: Equilibrium structure and molecular properties

Puzzarini

Cazzoli

Gambi

2003

The Journal of Chemical Physics

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Articles you may be interested inComparative ab initio studies on the molecular structure and spectroscopic properties of Fe F 2 : Single reference versus multireference methodsThe equilibrium structure and molecular properties of trans-1-chloro-2-fluoroethylene have been investigated theoretically at high level of theory. Very accurate results are presented. As far as the equilibrium structure is concerned, coupled-cluster approach with perturbative inclusion of triples and basis sets of triple and quadruple zeta quality have been employed. Core correlation effects and basis set limit extrapolation have been taken into account in order to obtain best estimates of equilibrium geometry. The molecular dipole moment has been calculated at coupled-cluster level using bases of different quality including diffuse functions and performing the extrapolation to the infinite basis set limit. In addition, the complete inertial nuclear quadrupole tensor, evaluated from the electric field gradient at the chlorine nucleus, has been computed at different level of theory: The multiconfiguration self-consistent field, the Møller-Plesset many-body perturbation to second order and the coupled-cluster methods have been employed. Finally, the harmonic force field has been calculated by means of coupled-cluster approach with a basis of triple zeta quality.

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Electron density distribution in chloroethylene and substituted molecules according to the results ofAb initio calculations

Cited by 2 publications

References 5 publications

Theoretical molecular structure and experimental dipole moment of cis-1-chloro-2-fluoroethylene

Theoretical molecular structure and experimental dipole moment of cis-1-chloro-2-fluoroethylene

An ab initio study of trans-1-chloro-2-fluoroethylene: Equilibrium structure and molecular properties

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