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Hydrogen-bond theories and models based on nuclear quadrupole resonance spectroscopy studies
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This article is published in The Journal of Physical Chemistry.The article was published on 1987-11-01. It has received 22 citations till now. The article focuses on the topics: Nuclear quadrupole resonance & Spectroscopy.read more
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X‐Ray diffraction, IR, UV and NMR studies on proton transfer equilibrating phenol‐N‐base systems
TL;DR: In this article, the authors analyzed X-ray diffraction data on 1 : 1 phenol-tertiary amine complexes and showed that shortest bridges OHN of ca. 2.52 A length are realized when the H-atom is located close to the centre of a bridge.
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Absolute Determination of the Temperature Behavior of the NO2+ NO3+(M) ↔ N2O5+ (M) Equilibrium
TL;DR: In this article, the temperature dependence of the NO2 + NO3 + (M) ↔ N2O5 +(M) equilibrium has been studied in the temperature range 279.6−294.2 K at a total pressure of 1000 mbar synthetic air in the 200 m3 EUPHORE simulation chamber facility in Valencia, Spain.
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Density Functional Theory Investigation of Hydrogen Bonding Effects on the Oxygen, Nitrogen and Hydrogen Electric Field Gradient and Chemical Shielding Tensors of Anhydrous Chitosan Crystalline Structure
TL;DR: The quantum chemical calculations indicate that the intra- and intermolecular hydrogen bonding interactions play an essential role in determining the relative orientation of EFG and chemical shielding principal components in the molecular frame axes.
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Theoretical 14N nuclear quadrupole resonance parameters for sulfa drugs: sulfamerazine and sulfathiazole.
TL;DR: A density functional theory investigation was carried out to characterize (14)N electric field gradient tensors, EFG, in crystalline sulfamerazine and sulfathiazole, and an acceptable linear relation between nuclear quadrupole coupling constants and charge density values at N-H...N and N-O bond critical points, rho(b)(r(cp), is observed.
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A study on the intermolecular hydrogen bonds of alpha-glycylglycine in its actual crystalline phase using ab initio calculated 14N and 2H nuclear quadrupole coupling constants.
Fatemeh Elmi,Nasser L. Hadipour +1 more
TL;DR: The computed nuclear quadrupole coupling constants of 2H nuclei meet the related experimental values and the computed chi value of 14N belonging to the -CO-14NH- group agrees well with values obtained experimentally.