The vibrational spectra of the boron halides and their molecular complexes. Part 9. Ab initio studies of the complexes of boron trifluoride with methanol, methanethiol and some related bases

Ford, T.A.

doi:10.1016/j.molstruc.2006.09.039

Cited by 14 publications

(14 citation statements)

References 35 publications

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“…We also observed a number of other trends in the studied properties with increasing basicity of the electron donor, paralleling the increase in the degree of methylation. On extending these studies to nitrogen bases, we confirmed that our results for the ammonia derivatives were consistent with our earlier findings on the water and hydrogen sulfide series. ,– We now turn our attention to the related series of bases phosphine and mono-, di-, and trimethyl phosphine.…”

Section: Introductionsupporting

confidence: 89%

Vibrational Spectra of the Boron Halides and Their Molecular Complexes. Part 11. Complexes of Boron Trifluoride with Phosphine and Its Methyl Derivatives. An ab Initio Study

Ford

2008

J. Phys. Chem. A

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Ab initio calculations, at the second-order level of Møller-Plesset perturbation theory, using a triple-zeta Gaussian basis set with polarization and diffuse functions on all atoms, have been carried out on the donor-acceptor complexes of boron trifluoride with phosphine and its mono-, di-, and trimethyl derivatives. The structures, interaction energies, and vibrational spectra of the complexes were determined. The preferred conformer was found to be the staggered species in each case. The computed data were compared with those for some similar complexes containing boron trifluoride and a series of related oxygen, sulfur, and nitrogen bases, and the effect of successive methyl substitution in each series was investigated.

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Section: Introductionsupporting

confidence: 89%

Vibrational Spectra of the Boron Halides and Their Molecular Complexes. Part 11. Complexes of Boron Trifluoride with Phosphine and Its Methyl Derivatives. An ab Initio Study

Ford

2008

J. Phys. Chem. A

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“…The shifts of the BF 3 submolecules, relative to the noninteracting monomer, are given in Table VI, and the ratios of the intensities of the infrared bands of the complexes to those of the monomer modes in Table VII. As we have found earlier [1][2][3][4][5][6][7][8][9][10], the most sensitive mode of BF 3 to complexation is the antisymmetric stretching vibration, m 3 , and the m 3 shift, for both the a 0 and a 00 series modes, correlates reasonably well, but not linearly, with the interaction energy, as shown in Figure 9. The wavenumber shift of the symmetric stretching vibration, m 1 , varies fairly uniformly with the interaction energy, with the notable exceptions of the CH 2 NH and H 2 CS complexes, whereas the behavior of the m 2 and m 4 shifts is irregular.…”

Section: Vibrational Spectrasupporting

confidence: 73%

“…In each case the preferred structure has been identified for the complex. The complexes with some of the sp 3 -hybridized oxygen bases have fairly significant interaction energies, for eample, CH 3 OH (À98.0 kJ mol À1 [4]) and (CH 3 ) 2 O (À116.6 kJ mol À1 [3]), but those with CO 2 and SO 2 , in contrast, are quite weakly bound (À4.3 [6] and À8.8 [7] kJ mol À1 ) respectively. We were anxious to establish whether there were examples of complexes with other bases featuring sp 2 -hybridized oxygen, which could be regarded as substantially strongly bound.…”

mentioning

confidence: 99%

The vibrational spectra of the boron halides and their molecular complexes. Part 13. Ab initio studies of the complexes of boron trifluoride with formaldehyde and some of its analogs

Ford

2011

Int J of Quantum Chemistry

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ABSTRACT:The structure, the interaction energy, and the vibrational spectrum of the electron donor-acceptor complex formed between boron trifluoride, as a Lewis acid, and formaldehyde, as a Lewis base, have been determined by means of ab initio calculations at the second-order level of Møller-Plesset perturbation theory, using a triple-zeta basis set with polarization and diffuse functions on all atoms. The object was to examine the differences in the properties of the complexes formed between boron trifluoride and an oxygen base containing oxygen in the sp 2 hybrid state with those of some sp 3 oxygen bases studied earlier. The investigation has then been extended to include the related bases thioformaldehyde and methanimine, to assess the effect of substituting the oxygen atom by a sulphur atom or an imino group. A further range of formaldehyde analogs, containing one and two methyl groups, one and two fluorine atoms, and one methyl group and one fluorine atom, has also been included. The preferred structure of each complex has been identified. The computed data have been compared, and the complex properties correlated with some relevant physical properties of the bases.

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“…The calculated distances are reasonable and in agreement with reported data [28][29][30][31][32][33][34][35][36][37][38][39].…”

Section: The Bx 3 Acid Strength Ordersupporting

confidence: 90%

Effective utilization of noncovalent interaction descriptor in BX3–Lewis base complexes: A determination of adduct/van der Waals complexes and reassessment of the BX3 acid strength order

Zhao

Lin

et al. 2015

Chemical Physics Letters

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The vibrational spectra of the boron halides and their molecular complexes. Part 9. Ab initio studies of the complexes of boron trifluoride with methanol, methanethiol and some related bases

Cited by 14 publications

References 35 publications

Vibrational Spectra of the Boron Halides and Their Molecular Complexes. Part 11. Complexes of Boron Trifluoride with Phosphine and Its Methyl Derivatives. An ab Initio Study

Vibrational Spectra of the Boron Halides and Their Molecular Complexes. Part 11. Complexes of Boron Trifluoride with Phosphine and Its Methyl Derivatives. An ab Initio Study

The vibrational spectra of the boron halides and their molecular complexes. Part 13. Ab initio studies of the complexes of boron trifluoride with formaldehyde and some of its analogs

Effective utilization of noncovalent interaction descriptor in BX3–Lewis base complexes: A determination of adduct/van der Waals complexes and reassessment of the BX3 acid strength order

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