Rotational spectrum and structure of H2COHCl

Fraser, Gerald T.; Gillies, C. W.; Zozom, J.; Lovas, Francis J.; Suenram, R. D.

doi:10.1016/0022-2852(87)90091-9

Cited by 36 publications

(5 citation statements)

References 20 publications

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“…There are no available experimental structures for these systems. The calculated intermolecular distances for the HCONHOH···HX complexes are close to the experimental values for strongly hydrogen bonded complexes between oxygen bases and hydrogen halides. − The experimentally determined distances between two heavy atoms involved in the hydrogen bridge are equal to 2.662 and 3.215 Å for the H 2 O···HX complexes 27,28 where HX = HF and HCl, respectively.…”

Section: Resultssupporting

confidence: 72%

Matrix Infrared Spectra and ab Initio Calculations of the Formohydroxamic Acid Complexes with HF and HCl

Sałdyka

Mielke

2003

J. Phys. Chem. A

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Argon matrix infrared spectra of the complexes formed between formohydroxamic acid (HCONHOH) or its isotopic analogues (HCONDOD, HCO 15 NHOH) and hydrogen halides (HF, HCl) have been recorded. The experimental results indicate formation of a very strong binary complex in which the hydrogen halide molecule acts as a proton donor toward the carbonyl group of formohydroxamic acid. The H-X stretches and several perturbed HCONHOH, HCONDOD, and HCO 15 NHOH vibrations were identified for the two HX complexes; for the HF complex two librational HF modes were also observed. Theoretical studies of the structure and spectral characteristics of the HCONHOH‚‚‚HF and HCONHOH‚‚‚HCl complexes were carried out on the electron correlation level with the 6-311++G(2d,2p) basis set. The calculated vibrational frequencies for the complexes present in matrixes are in good agreement with the experimental data. The calculations demonstrate also the stability of the other three binary complexes. In the cyclic structure the HX molecule acts as a proton donor for the CdO group and a proton acceptor for the NOH group, and in the two less stable structures the HX is attached to the oxygen or nitrogen atom of the NOH group.

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Section: Resultssupporting

confidence: 72%

Matrix Infrared Spectra and ab Initio Calculations of the Formohydroxamic Acid Complexes with HF and HCl

Sałdyka

Mielke

2003

J. Phys. Chem. A

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“…61 The geometry and binding energy are given in Figure 12 and Table V. The AM1, MM, and QM/MM results are given in Table VI.…”

Section: A Formaldehydelhydrogen Chloride Complexmentioning

confidence: 99%

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

1990

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A combined quantum mechanical (QM) and molecular mechanical (MM) potential has been developed for the study of reactions in condensed phases. For the quantum mechanical calculations semiempirical methods of the MNDO and AM1 type are used, while the molecular mechanics part is treated with the CHARMM force field. Specific prescriptions are given for the interactions between the QM and MM portions of the system; cases in which the QM and MM methodology is applied to parts of the same molecule or to different molecules are considered. The details of the method and a range of test calculations, including comparisons with ab initio and experimental results, are given. It is found that in many cases satisfactory results are obtained. However, there are limitations to this type of approach, some of which arise from the AM1 or MNDO methods themselves and others from the present QM/MM implementation. This suggests that it is important to test the applicability of the method to each particular case prior to its use. Possible areas of improvement in the methodology are discussed.

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“…It then follows that the positions of the electron-donor atom Z and the Cl and F nuclei in, for example, B´´´ClF are precisely known and hence so is the deviation of the Z´´´ClÀF system from linearity. Figure 12 compares the angular geometries of the two C s planar molecules H 2 CO´´´ClF [102] and H 2 CO´´´HCl, [106,107] as determined by fitting their principal moments of inertia under the constraint that the geometry obtained must also repro- duce the angle a az from Equation (11). Details of the fitting method and of the method for estimating errors are given elsewhere.…”

Section: N-type Complexes Of More Complicated Lewis Bases: Deviationsmentioning

confidence: 99%

Prereactive Complexes of Dihalogens XY with Lewis Bases B in the Gas Phase: A Systematic Case for the Halogen Analogue B⋅⋅⋅XY of the Hydrogen Bond B⋅⋅⋅HX

Legon

1999

Angew. Chem. Int. Ed.

633

443

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Similar and yet also notably different are the B small middle dot small middle dot small middle dotXY and B small middle dot small middle dot small middle dotHX complexes in the gas phase, where B is a simple Lewis base, XY is a homo- or heterodihalogen molecule, and HX is a hydrogen halide. This is demonstrated, for example, by the structures of oxirane small middle dot small middle dot small middle dotClF and oxirane small middle dot small middle dot small middle dotHCl (see picture). Both bonds are dominated by simple electrostatic interactions, but differ in terms of their propensity for nonlinearity.

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Rotational spectrum and structure of H2COHCl

Cited by 36 publications

References 20 publications

Matrix Infrared Spectra and ab Initio Calculations of the Formohydroxamic Acid Complexes with HF and HCl

Matrix Infrared Spectra and ab Initio Calculations of the Formohydroxamic Acid Complexes with HF and HCl

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

Prereactive Complexes of Dihalogens XY with Lewis Bases B in the Gas Phase: A Systematic Case for the Halogen Analogue B⋅⋅⋅XY of the Hydrogen Bond B⋅⋅⋅HX

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