Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculations

We have analyzed the binding motifs of water bound to a prototypical cluster containing three ammonium cations and two bisulfate anions using mass-selective vibrational spectroscopy and quantum chemical calculations.

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Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.11.069 ◽

2017 ◽

Vol 1131 ◽

pp. 242-249 ◽

Cited By ~ 6

Author(s):

Danijela Vojta ◽

Katarina Dominković ◽

Snežana Miljanić ◽

Jens Spanget-Larsen

Keyword(s):

Hydrogen Bonding ◽

Quantum Chemical Calculations ◽

Vibrational Spectroscopy ◽

Quantum Chemical ◽

Intramolecular Hydrogen Bonding ◽

Intramolecular Hydrogen

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The correlations and quantum chemical interpretations of some molecular properties of several p-phenylenediamines and related compounds

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19870819 ◽

1987 ◽

Vol 52 (4) ◽

pp. 819-829 ◽

Cited By ~ 7

Author(s):

Günter Grampp ◽

Peter Pluschke

Keyword(s):

Exchange Rates ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Activation Energies ◽

Molecular Properties ◽

Ionization Potentials ◽

Related Compounds ◽

Good Agreement

Quantum chemical calculations of various p-phenylenediamines and related compounds are correlated with different molecular properties, such as electrochemical E1/2-values, ionization potentials, pK-values, UV-VIS spectra, the activation energies of the homogeneous electron self-exchange rates, and the synproportionation constants. All correlations are in good agreement with the predictions of simple HMO-theory.

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Structure and Conformational Properties of Diacetyl Sulfide in the Gaseous and Condensed Phases Explored by Gas Electron Diffraction, Single-Crystal X-ray Diffraction, Vibrational Spectroscopy, and Quantum Chemical Calculations

Journal of the American Chemical Society ◽

10.1021/ja0117884 ◽

2001 ◽

Vol 123 (50) ◽

pp. 12623-12631 ◽

Cited By ~ 8

Author(s):

Rosana M. Romano ◽

Carlos O. Della Védova ◽

Anthony J. Downs ◽

Heinz Oberhammer ◽

Simon Parsons

Keyword(s):

Electron Diffraction ◽

Single Crystal ◽

Quantum Chemical Calculations ◽

Vibrational Spectroscopy ◽

Quantum Chemical ◽

Gas Electron Diffraction ◽

Condensed Phases ◽

X Ray Diffraction ◽

X Ray ◽

Conformational Properties

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Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculations

Conformational landscape in chiral terpenes from vibrational spectroscopy and quantum chemical calculations: S-(+)-carvone

Quantum-chemical calculations of electronic structures and molecular properties within the framework of approximate schemes of zero differential overlap

Potential-dependent chemisorption of carbon monoxide on platinum electrodes: new insight from quantum-chemical calculations combined with vibrational spectroscopy

Collective Nature of Chemical Bonds in Fullerenes and Fullerites C60: Vibrational Resonances, Vibrational–Electronic Interactions, and Anomalous Enhancement of Bands in the Vibrational Spectra of Nanolms (Results of Vibrational Spectroscopy and Quantum Chemical Calculations)

Quantum chemical calculations of molecular properties of V2O5 clusters

Solid state characterization of an antioxidant alkaloid boldine using vibrational spectroscopy and quantum chemical calculations

Hydration motifs of ammonium bisulfate clusters of relevance to atmospheric new particle formation

Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy

The correlations and quantum chemical interpretations of some molecular properties of several p-phenylenediamines and related compounds

Structure and Conformational Properties of Diacetyl Sulfide in the Gaseous and Condensed Phases Explored by Gas Electron Diffraction, Single-Crystal X-ray Diffraction, Vibrational Spectroscopy, and Quantum Chemical Calculations

Collective Nature of Chemical Bonds in Fullerenes and Fullerites C60: Vibrational Resonances, Vibrational–Electronic Interactions, and Anomalous Enhancement of Bands in the Vibrational Spectra of Nanolms (Results of Vibrational Spectroscopy and Quantum Chemical Calculations)