Matrix Isolation and ab Initio Study of 1:1 Hydrogen-Bonded Complexes of H<sub>2</sub>O<sub>2</sub> with HF, HCl, and HBr

Goebel, James R.; Antle, Kathryn A.; Ault, Bruce S.; Bene, Janet E. Del

doi:10.1021/jp020520b

Cited by 20 publications

(15 citation statements)

References 36 publications

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“…This has been demonstrated by previous combined matrix isolation/theoretical studies of hydrogenbonded complexes such as the H 2 O 2 :HF and H 2 O 2 :PH 3 systems. [10][11][12][13] The present study provides evidence of hydrogenbonded complexes of water and DMMP in the gas phase. In this paper, the structural, energetic, and spectral properties of these complexes will be presented and discussed in an experimental and theoretical perspective.…”

Section: Introductionmentioning

confidence: 53%

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Interaction of Water with Dimethyl Methylphosphonate

Ault

Balboa²,

Tevault³

et al. 2004

J. Phys. Chem. A

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Matrix isolation infrared spectroscopy has been combined with theoretical calculations for the characterization of the 1:1 hydrogen-bonded complex between H 2 O and dimethyl methylphosphonate (DMMP). The symmetric O-H stretching mode was observed to shift 203 cm -1 to lower energy upon hydrogen bond formation, while a 32 cm -1 blue shift was noted for the H-O-H bending mode of the H 2 O subunit in the complex. These values compare extremely well with the (unscaled) shifts of -203 and +32 cm -1 , respectively, that were calculated theoretically at the MP2/6-31+G** level. Additional perturbed modes of the DMMP subunit were observed, shifted relative to the parent band position. The greatest perturbation was to the PdO stretching mode near 1270 cm -1

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Section: Introductionmentioning

confidence: 53%

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Interaction of Water with Dimethyl Methylphosphonate

Ault

Balboa²,

Tevault³

et al. 2004

J. Phys. Chem. A

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“…A few quantum chemical calculations have been carried out on the interaction of HP with glycine, 31,32 serine, 33 uracil, 34 adenine, 35 cytosine, 36 urea 37 and phenol. 38 Moreover, theoretical research has been conducted on HP binding with water, 39,40 hydrogen halides, 41 methyl halides, 42 noble gases, 43 NH 2 NO, 44 OCS, CS 2, 45 TCBQ 46 and several ions, e.g., Li + , Na + , F − , Cl − , Br − . 47 However, to the best of our knowledge, very few studies have been performed on the interaction between amino acid and HP despite having an indispensable role of HP in biological systems.…”

Section: Introductionmentioning

confidence: 99%

Quantum chemical study of hydrogen-bonded complexes of serine with water and $$\hbox {H}_{2}\hbox {O}_{2}$$ H 2 O 2

Chopra

Kaur

2018

J Chem Sci

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The hydrogen bonded complexes of serine with water and with H 2 O 2 (HP) have been completely investigated in the present study using second-order Møller-Plesset perturbation theory (MP2) and density functional theory (DFT) in order to determine their geometries, stabilization energies, vibrational frequencies and electronic characteristics. The stabilization energies (E BSSE) span a range of −2.76 to −12.46 kcal/mol for 1:1 serine-water complexes and −4.54 to −12.73 kcal/mol for 1:1 serine-HP complexes. The E BSSE values suggest that serine-HP complexes are more stable than serine-water complexes. For all the structures, complex formation results in elongation of N-H, O-H bonds and shortening of C-H bonds thereby showing the red-shift and blue-shift for the respective bonds. The structural, vibrational and electronic features are in accordance with the fact that HP is a better proton donor and water a better proton acceptor. The excellent relationship is obtained for the variation of E BSSE values with the sum of the ρ values and the sum of laplacian at the BCPs for the HBs. The E (2) values are also in concordance with the calculated E BSSE values.

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“…The group II also contain two structures (SM and SP), which are bound by several secondary hydrogen bonds, where HOOH acts as a proton acceptor. HOOH acting as a proton acceptor was noted in a recent study of the HOOH⅐⅐⅐HX (X ϭ F, Cl, Br) complexes [15].…”

Section: Geometries Optimizationmentioning

confidence: 84%

Chiral discrimination in hydrogen‐bonded complexes of butan‐2‐ol (m‐form) and hydrogen peroxide

Yin

Zhang

Chen

2009

Int J of Quantum Chemistry

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A theoretical study was reported on the chiral discrimination of different chiral formers of hydrogen-bonded complexes of butan-2-ol (m-form of "ga," "ag," and "gg") with hydrogen peroxide. This completes, together with previous results on the butan-2-ol (h-form)⅐⅐⅐HOOH complexes [Zhang et al., J Mol Struct (Theochem), 2008, 864, 56], the study of two forms of butan-2-ol: m-form and h-form. Altogether, 12 minimum structures were located, and they are bound by intermolecular hydrogen bonds. The largest chirodiastaltic energy of the two most stable complexes was found for (SM-2)-(SP-2) of "gg", at Ϫ0.238 kcal mol Ϫ1 in favor of the SM-2 complex in the "gg" configuration. The largest diastereofacial energy was found for (SP-2)-SP of "ga," at Ϫ3.763 kcal mol Ϫ1 in favor of the SP-2 complex in the "ga" configuration. Moreover, the diastereofacial interactions lead to a preference for the SM-2 and SP-2 over the SM and SP for all the butan-2-ol (m-form)⅐⅐⅐HOOH complexes. The values of the largest chirodiastaltic energy and diastereofacial energy are similar to butan-2-ol (h-form), but the sign of the value (diastereofacial energy) is reverse.

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Matrix Isolation and ab Initio Study of 1:1 Hydrogen-Bonded Complexes of H₂O₂ with HF, HCl, and HBr

Cited by 20 publications

References 36 publications

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Interaction of Water with Dimethyl Methylphosphonate

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Interaction of Water with Dimethyl Methylphosphonate

Quantum chemical study of hydrogen-bonded complexes of serine with water and $$\hbox {H}_{2}\hbox {O}_{2}$$ H 2 O 2

Chiral discrimination in hydrogen‐bonded complexes of butan‐2‐ol (m‐form) and hydrogen peroxide

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Matrix Isolation and ab Initio Study of 1:1 Hydrogen-Bonded Complexes of H2O2 with HF, HCl, and HBr

Cited by 20 publications

References 36 publications

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Interaction of Water with Dimethyl Methylphosphonate

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Interaction of Water with Dimethyl Methylphosphonate

Quantum chemical study of hydrogen-bonded complexes of serine with water and $$\hbox {H}_{2}\hbox {O}_{2}$$ H 2 O 2

Chiral discrimination in hydrogen‐bonded complexes of butan‐2‐ol (m‐form) and hydrogen peroxide

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Matrix Isolation and ab Initio Study of 1:1 Hydrogen-Bonded Complexes of H₂O₂ with HF, HCl, and HBr