Matrix Isolation ir Spectra of Methyl Acetate II.Stoechiometry of Methyl Acetate…H<sub>2</sub>O Complexes in AR Matrices. Comparison with Methyl Benzoate…H<sub>2</sub>0

Vandevyvere, P; Maes, Guido; Zeegers‐Huyskens, Th.

doi:10.1080/00387018708081568

Cited by 14 publications

(6 citation statements)

References 15 publications

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“…The hydrogen of H 2 O (H18) was located at a distance of 1.97 Å from the phosphoryl oxygen, O2. This distance is typical of most hydrogen-bonded complexes. − The H18−O2−P1 angle was ≈130° and the O19−H18−O2 angle was ≈165°, indicating a bent hydrogen bond.…”

Section: Computationsmentioning

confidence: 91%

“…The study of hydrogen-bonded complexes, both experimental and theoretical, are of considerable interest. There are a number of studies reported in the literature involving oxygen, nitrogen, and sulfur bases. − Studies on hydrogen-bonded complexes involving organic phosphates assume significance for a variety of reasons. Organic phosphates serve as model systems for understanding biological processes.…”

Section: Introductionmentioning

confidence: 99%

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Trimethyl Phosphate−Water Interaction: A Matrix-Isolation Infrared and ab Initio Study

Sankaran¹,

Vidya²,

Viswanathan³

et al. 1998

J. Phys. Chem. A

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Trimethyl phosphate (TMP) and water were co-deposited in nitrogen and argon matrices, and adducts of these species were identified using infrared spectroscopy. Formation of the adducts was evidenced by shifts in the vibrational frequencies of TMP and water. We computed the structures of these adducts and the vibrational frequencies at the HF/6-31G** level. The computed vibrational frequencies in the adducts involving the TMP submolecule compared well with the observed frequencies, while the agreement was rather poor for the modes involving the H2O submolecule. Both experimental and computational studies indicated that two types of TMP−water complexes were formed: one in which the hydrogen in water was bonded to the phosphoryl oxygen of TMP and another in which the bonding was at the alkoxy oxygen of the phosphate. The stabilization energy of these adducts, corrected for zero-point energies and basis set superposition errors, was computed at both the HF/6-31G**//HF/6-31G** and MP2/6-31G**//HF/6-31G** levels. Our computations indicated that both the phosphoryl and alkoxy oxygen bonded TMP−H2O complexes had a cyclic structure determined by a combination of two hydrogen-bonded interactions, one involving a hydrogen in water and another involving a hydrogen in the methyl group of TMP.

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Section: Computationsmentioning

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Trimethyl Phosphate−Water Interaction: A Matrix-Isolation Infrared and ab Initio Study

Sankaran¹,

Vidya²,

Viswanathan³

et al. 1998

J. Phys. Chem. A

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“…substantially larger than the shift observed for dimers in Ar matrices. 33 As methyl acetate shows little tendency for structured aggregation, 8 we do not explore this aggregation phenomenon in more detail. However, its phenomenology is important for the interpretation of mixed acid-ester spectra.…”

Section: Methyl Acetate Expansionsmentioning

confidence: 99%

A chemical approach towards the spectroscopy of carboxylic acid dimer isomerism

Emmeluth

Suhm

2003

Phys. Chem. Chem. Phys.

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“…The most similar system found in the literature is that of methyl acetate: water, which was studied in an argon matrix. 17 Unfortunately, the free OH stretch was not identified; however, the bound OH stretch was noted to shift by −115 cm −1 , and the carbonyl stretch was found to shift by −20 cm −1 . These shifts were ascribed to the 1:1 complex, but were not associated with a specific structure (carbonyl or ester bound).…”

Section: ■ Discussionmentioning

confidence: 99%

“…Esters are a class of molecules that have obvious site competition but have not experienced a great deal of exploration. Previous studies on ester complexes with water include molecules such as methyl formate, methyl acetate, , and dimethyl carbonate . Esters can also be found in cyclic form and are known as lactones.…”

Section: Introductionmentioning

confidence: 99%

Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations

Carney,

Newby

2024

J. Phys. Chem. A

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A computational and spectroscopic analysis of weakly bound complexes of 1:1 γ-butyrolactone with water has been completed. In this work, multiple density-functional theories and perturbation theory were used to explore the energy-landscape of the complex. Four unique structures were identified in this analysis. One structure was characterized by the formation of a water to carbonyl hydrogen bond and the other three were formed from water to ester hydrogen bonds. The carbonyl-bound conformation was found to be the global minimum across a comprehensive panel of calculations. A wave function analysis demonstrated that the structures were additionally stabilized by weak van der Waals interactions. FTIR spectroscopy of matrix-isolated samples indicated the presence of at least two of the calculated geometries. The structures were identified to be a carbonyl-bound and at least one ester-bound structure. The transitions identified for the carbonyl-bound complex were noted to be significantly more intense than those of the ester bound, indicating greater prevalence in the matrix.

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Matrix Isolation ir Spectra of Methyl Acetate II.Stoechiometry of Methyl Acetate…H₂O Complexes in AR Matrices. Comparison with Methyl Benzoate…H₂0

Cited by 14 publications

References 15 publications

Trimethyl Phosphate−Water Interaction: A Matrix-Isolation Infrared and ab Initio Study

Trimethyl Phosphate−Water Interaction: A Matrix-Isolation Infrared and ab Initio Study

A chemical approach towards the spectroscopy of carboxylic acid dimer isomerism

Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations

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Matrix Isolation ir Spectra of Methyl Acetate II.Stoechiometry of Methyl Acetate…H2O Complexes in AR Matrices. Comparison with Methyl Benzoate…H20

Cited by 14 publications

References 15 publications

Trimethyl Phosphate−Water Interaction: A Matrix-Isolation Infrared and ab Initio Study

Trimethyl Phosphate−Water Interaction: A Matrix-Isolation Infrared and ab Initio Study

A chemical approach towards the spectroscopy of carboxylic acid dimer isomerism

Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations

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Product

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Matrix Isolation ir Spectra of Methyl Acetate II.Stoechiometry of Methyl Acetate…H₂O Complexes in AR Matrices. Comparison with Methyl Benzoate…H₂0