Ab initio studies of some hydrocarbon complexes with hydrogen fluoride

Sapse, Anne‐Marie; Jain, Duli C.

doi:10.1021/j150665a035

Cited by 30 publications

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“…A similar structure was obtained by Sapse and Jain. 34 These are consistent with the present calculation of BzNH 3 .…”

Section: Comparison With the Previous Studiessupporting

confidence: 93%

An ab-initio direct trajectory study on the ionization processes of the benzene–NH₃complexes: Electronic state dependence on the complex formation processes

Tachikawa

2002

Phys. Chem. Chem. Phys.

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Ionization processes of benzene-ammonia 1 : 1 complex (BzNH 3 ) have been investigated by means of full dimensional direct ab-initio trajectory, ab-initio molecular orbital (MO) and density functional theory (DFT) calculations. The static ab-initio MO calculations showed that a dipole of NH 3 orients toward the centerof-mass of Bz in a stable structure of BzNH 3 . Trajectories on the potential energy surfaces (PESs) for the ground and first excited states of BzNH þ 3 , expressed schematically by Bz(NH þ 3 ) and (Bz + )NH 3 , respectively, were calculated at the UHF/4-21G(d) level. The calculations for the (Bz + )NH 3 state indicated that two reaction channels are competitive with each other as product channels. One is the dissociation channel in which the NH 3 molecule is directly dissociated from Bz + . The other one is complex formation channel in which the trajectory leads to a strongly bound complex where NH 3 is bound to one of the carbon atoms of Bz + and a N-C bond is newly formed. On the other hand, a weakly bound complex composed of Bz and NH þ 3 was formed in the ionization to the Bz(NH þ 3 ) state. A hydrogen of NH þ 3 orients toward one of the carbon atoms of Bz. The dissociation product (Bz + NH þ 3 ) was not obtained in this state. The mechanism of the ionization of BzNH 3 is discussed on the basis of the theoretical results.

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“…A similar structure was obtained by Sapse and Jain. 34 These are consistent with the present calculation of BzNH 3 .…”

Section: Comparison With the Previous Studiessupporting

confidence: 93%

An ab-initio direct trajectory study on the ionization processes of the benzene–NH₃complexes: Electronic state dependence on the complex formation processes

Tachikawa

2002

Phys. Chem. Chem. Phys.

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“…At the 3-21G level, structure 2a is found to be more stable than structure 2b. This result contradicts previous findings [2] that show the 7~ complexes of HF with benzene, ethylene, and acetylene to be more stable than the (T complexes, with 6-31G* calculations. Therefore the acetylene-HF complexes were reinvestigated with the 3-2 IG ' X is the center of the benzene ring basis set, and the CT complex was found to be more stable, indicating that the 3-21G basis set is not adequate for this type of calculation.…”

Section: Discussioncontrasting

confidence: 99%

“…The preferential 7~ or cr complexation depends on the nature of the subsystems. Previous studies [2,3] have shown that benzene, acetylene, and ethylene form rr complexes with HF, whereas H,O and NH, bind to acetylene and ethylene, forming cr-type complexes. NH, also forms a u complex with benzene by having the nitrogen electron lone pair attract one of the hydrogens of benzene.…”

Section: Introductionmentioning

confidence: 95%

The complexes of phenyl acetylene with HF, H₂O, and NH₃: An ab initio study

Sapse

Jain

1988

Int J of Quantum Chemistry

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“…Over the past decades there has been considerable interest in the weakly-bound complexes of small molecules. 31 Among those, only a small number of studies [32][33][34][35][36][37][38] have focused on complexes formed by acetylene with various small molecules. Significant progress has been made in the ab initio computation of intermolecular interactions.…”

Section: Introductionmentioning

confidence: 99%

Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential

Thibault

Corretja

Viel

et al. 2008

Phys. Chem. Chem. Phys.

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In this work we present a theoretical and experimental study of the acetylene -hydrogen system.A potential surface considering rigid monomers has been obtained by ab initio quantum chemistry methods. This 4-dimensional potential is further employed to compute using the close-clouping approach and the coupled-states approximation pressure broadening coefficients of C 2 H 2 isotropic Raman Q lines over a temperature range of 77 to 2000 K. Experimental data for the acetylene ν 2 Raman lines broadened by molecular hydrogen are obtained using stimulated Raman spectroscopy.The comparison at 143 K of theoretical values with experimental data is promising. Approximations to increase computational efficiency are proposed. *

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Ab initio studies of some hydrocarbon complexes with hydrogen fluoride

Cited by 30 publications

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An ab-initio direct trajectory study on the ionization processes of the benzene–NH₃complexes: Electronic state dependence on the complex formation processes

An ab-initio direct trajectory study on the ionization processes of the benzene–NH₃complexes: Electronic state dependence on the complex formation processes

The complexes of phenyl acetylene with HF, H₂O, and NH₃: An ab initio study

Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential

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Ab initio studies of some hydrocarbon complexes with hydrogen fluoride

Cited by 30 publications

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An ab-initio direct trajectory study on the ionization processes of the benzene–NH3complexes: Electronic state dependence on the complex formation processes

An ab-initio direct trajectory study on the ionization processes of the benzene–NH3complexes: Electronic state dependence on the complex formation processes

The complexes of phenyl acetylene with HF, H2O, and NH3: An ab initio study

Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential

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An ab-initio direct trajectory study on the ionization processes of the benzene–NH₃complexes: Electronic state dependence on the complex formation processes

An ab-initio direct trajectory study on the ionization processes of the benzene–NH₃complexes: Electronic state dependence on the complex formation processes

The complexes of phenyl acetylene with HF, H₂O, and NH₃: An ab initio study