Theoretical and spectroscopic studies of vibrational spectra of hydrogen bonds in molecular crystal of β-oxalic acid

Boczar, Marek; Kurczab, Rafał; Wójcik, Marek J.

doi:10.1016/j.vibspec.2009.10.002

Cited by 15 publications

(2 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In crystalline form OA is described by an orthorhombic α-phase and a metastable monoclinic β-phase. − In both forms the individual molecules exhibit trans–trans–trans (tTt) conformation with both OCCO and HOCC dihedral angles equal to 180° (Figure ). , On the other hand, in the gas phase the most abundant form is the cTc conformer characterized by both H–OOC dihedral angles adopting the cis configuration with involvement in an intramolecular hydrogen bond and a OCCO dihedral angle equal to 180° . The cTc structure is also a predominant one in inert gas matrices at low temperatures. − …”

Section: Introductionmentioning

confidence: 99%

Visible Light-Driven Chemistry of Oxalic Acid in Solid Argon, Probed by Raman Spectroscopy

Olbert‐Majkut

Ahokas²,

Pettersson³

et al. 2013

J. Phys. Chem. A

View full text Add to dashboard Cite

High-overtone induced chemistry of oxalic acid (OA) isolated in a low-temperature argon matrix was investigated using Raman spectroscopy. The Raman spectra of three conformers of OA are presented and discussed. Upon excitation of high overtone combination bands by 532 nm irradiation of the lowest energy cTc structure, the isomerization and unimolecular decomposition of OA were observed. Dissociation was induced presumably by absorption into the 5A(g) + B(u) vibrational state of the OH stretching mode of cTc. The photodecomposition leads to the formation of CO, CO(2), and H(2)O products. The experimental observations were supported by computational studies and vibrational anharmonic calculations.

show abstract

Section: Introductionmentioning

confidence: 99%

Visible Light-Driven Chemistry of Oxalic Acid in Solid Argon, Probed by Raman Spectroscopy

Olbert‐Majkut

Ahokas²,

Pettersson³

et al. 2013

J. Phys. Chem. A

View full text Add to dashboard Cite

show abstract

“…It follows that with PCA method we obtained similar conclusion as from the MLR studyinstantaneous fluctuating structure has a pronounced effect on the proton motion and its dynamic, which is very complex and differently coupled to the environment. Along with other established computational methods, the presented approach will contribute towards understanding of the complexity of the hydrogen bonding dynamics in polar environments reflected in the vibrational spectra [20][21][22][23][24] and its relevance for biocatalysis. 25 …”

Section: Principal Component Analysis (Pca)mentioning

confidence: 99%

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solu-tion: How Geometric Parameters Influence the Hydrogen Bond Strength

Pirc¹,

Stare²,

Mavri³

et al. 2014

Croat. Chem. Acta

View full text Add to dashboard Cite

Abstract. Chemometric statistical approaches involving multiple linear regression (MLR) and principal component analysis (PCA) were employed on a set of 42 distinct snapshot structures of the physiological histamine monocation in aqueous solution along the Car-Parrinello molecular dynamics trajectory, in order to obtain a better insight into the relationship between the geometry parameters of the system and the resulting νNH stretching frequencies. A simple 2D linear regression of νNH with Namino···Owater distances gave a very poor correlation (R 2 = 0.42), but both MLR and PCA with the inclusion of four directly bonded water molecules offered a notably predictive model that is even able to distinguish two classes of structures based on the Cl -counterion position. Taking into account waters from the first, second and third solvation shells, sequentially diminished the overall predictive ability of the model, yet increased the number of useful predictors that, in the largest model with 51 solvent molecules, all correspond to bulk water, implying that both chemometric methods are consistent in suggesting that fundamental histamine N-H stretching vibrations are very complex in nature and strongly coupled to the fluctuating environment.

show abstract

Theoretical Modeling of Vibrational Spectra and Proton Tunneling in Hydrogen‐Bonded Systems

Wójcik

2016

Advances in Chemical Physics

View full text Add to dashboard Cite

Theoretical and spectroscopic studies of vibrational spectra of hydrogen bonds in molecular crystal of β-oxalic acid

Cited by 15 publications

References 31 publications

Visible Light-Driven Chemistry of Oxalic Acid in Solid Argon, Probed by Raman Spectroscopy

Visible Light-Driven Chemistry of Oxalic Acid in Solid Argon, Probed by Raman Spectroscopy

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solu-tion: How Geometric Parameters Influence the Hydrogen Bond Strength

Theoretical Modeling of Vibrational Spectra and Proton Tunneling in Hydrogen‐Bonded Systems

Contact Info

Product

Resources

About