Theoretical study on infrared vibrational spectra of boric-acid in gas-phase using density functional methods

Tian, Shan Xi; Xu, Ke; Huang, Min; Chen, X.J.; Yang, Jinlong; Jia, C C

doi:10.1016/s0166-1280(99)00085-8

Cited by 18 publications

(13 citation statements)

References 15 publications

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“…It should be pointed out that the scaling factor for this mode, both in H 3 BO 3 and in the complex, is significantly higher when compared with the other modes in H 3 BO 3 and its complex. Tian et al [10] and Andrews and Burkholder [9] also observed similar trend a larger scaling factor in their calculations for this mode. We do not have a reason for this phenomenon.…”

Section: Baoah Antisymmetric Bending Mode Of Boric Acidsupporting

confidence: 64%

“…Tian et al [10] performed DFT calculations with various exchange-correlation functionals on H 3 BO 3 using 6-311++G ÃÃ and 6-31G Ã basis sets and found that a structure with a C 3h symmetry corresponds to a minimum in the potential energy surface. In our calculation too, we obtained C 3h symmetry structure as a minimum for H 3 BO 3 .…”

Section: Computations On the C 2 H 2 -H 3 Bo 3 Complexmentioning

confidence: 99%

“…They concluded that H 3 BO 3 molecule has a C 3h symmetry and that the vibrational spectrum of molecular H 3 BO 3 is medium dependent owing to hydrogen bonded interactions. Xu et al [10] performed ab initio DFT computations using various exchange-correlation functionals and split valence basis sets, and similarly concluded that H 3 BO 3 has structure with a C 3h symmetry, and that D 3h and C 3 structures did not correspond to minima on the potential energy surface.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Hydrogen bonded complexes of acetylene and boric acid: A matrix isolation infrared and ab initio study

Sundararajan

Ramanathan

Kar

et al. 2011

Journal of Molecular Structure

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Section: Baoah Antisymmetric Bending Mode Of Boric Acidsupporting

confidence: 64%

Section: Computations On the C 2 H 2 -H 3 Bo 3 Complexmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Hydrogen bonded complexes of acetylene and boric acid: A matrix isolation infrared and ab initio study

Sundararajan

Ramanathan

Kar

et al. 2011

Journal of Molecular Structure

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“…The calculated vibrational frequency, the zero point vibrational energy (ZPVE), the vibrational contributions to the free energy and enthalpy were scaled with a factor of 0.926 in the following discussions. The scaling factor was obtained by a least‐square fit on the frequencies of dipeptide conformers using the 0.9614 scaled B3LYP frequencies as the benchmarks as well as by calibration of the theoretical frequencies with the experimental data 48, 49. The equilibrium distributions of conformers were determined by their relative Gibbs free energies that also considered the contributions from the rotational degrees of freedom.…”

Section: Computational Detailsmentioning

confidence: 99%

Extensive conformational searches of 13 representative dipeptides and an efficient method for dipeptide structure determinations based on amino acid conformers

et al. 2009

J Comput Chem

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Conformations of peptides are the basis for their property studies and the predictions of peptide structures are highly important in life science but very complex in practice. Here, thorough searches on the potential energy surfaces of 13 representative dipeptides by considering all possible combinations of the bond rotational degrees of freedom are performed using the density functional theory based methods. Careful analyses of the conformers of the 13 dipeptides and the corresponding amino acids reveal the connections between the structures of dipeptide and amino acids. A method for finding all important dipeptide conformers by optimizing a small number of trial structures generated by suitable superposition of the parent amino acid conformations is thus proposed. Applying the method to another eight dipeptides carefully examined by others shows that the new approach is both highly efficient and reliable by providing the most complete ensembles of dipeptide conformers and much improved agreements between the theoretical and experimental IR spectra. The method opens the door for the determination of the stable structures of all dipeptides with a manageable amount of effort. Preliminary result on the applicability of the method to the tripeptide structure determination is also presented. The results are the first step towards proving Anfinsen's hypothesis by revealing the relationships between the structures of the simplest peptide and its constituting amino acids. It implies that the structures of peptides are not only determined by their amino acid sequences, but also closely linked with the amino acid conformations.

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“…In the experimental spectra the symmetrical and asymmetrical stretching bands were observed in the ranges of 3100–3000, 3000–2900 and 2900–2800 cm −1 , respectively. The theoretically scaled frequency and the experimental data were in agreement [ 27 , 28 ].…”

Section: Resultsmentioning

confidence: 59%

A DFT Study of the Geometrical, Spectroscopical and Reactivity Properties of Diindolylmethane-Phenylboronic Acid Hybrids

et al. 2017

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The structure of the ortho-, meta- and para- hybrid diindolylmethane-phenylboronic acids and their interactions were optimized with by a quantum chemical method, using density functional theory at the (DFT) level. Thus, infrared bands were assigned based on the scaled theoretical wavenumbers by correlating the respective experimental data of the molecules. In addition, the corresponding 1H-/13C-/11B-NMR experimental and theoretical chemical shifts were correlated. The target molecules showed a poor treatment of the OH shifts in the GIAO method due to the absence of explicit solvent effects in these calculations; therefore, they were explicitly considered with acetone molecules. Moreover, the electron density at the hydrogen bond critical point increased, generating stabilization energy, from weak to moderate or weak to strong, serving as an indicator of the strength of the hydrogen bond between the different intermolecular interactions. Finally, some properties related to the reactive behavior of the target molecules associated with their cytotoxic effects and metabolic pathways were also calculated.

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Theoretical study on infrared vibrational spectra of boric-acid in gas-phase using density functional methods

Cited by 18 publications

References 15 publications

Hydrogen bonded complexes of acetylene and boric acid: A matrix isolation infrared and ab initio study

Hydrogen bonded complexes of acetylene and boric acid: A matrix isolation infrared and ab initio study

Extensive conformational searches of 13 representative dipeptides and an efficient method for dipeptide structure determinations based on amino acid conformers

A DFT Study of the Geometrical, Spectroscopical and Reactivity Properties of Diindolylmethane-Phenylboronic Acid Hybrids

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