NDLI: Intramolecular resonance-assisted hydrogen bonds: a theoretical description by means of atomic charges and charge fluxes.

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Intramolecular resonance-assisted hydrogen bonds: a theoretical description by means of atomic charges and charge fluxes.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Baranovic, Goran
Description	Author Affiliation: Baranovic G ( Division of Organic Chemistry and Biochemistry, Rudjer Boskovic Institute, HR 10002 Zagreb, Croatia. Electronic address: baranovi@irb.hr.)
Abstract	The characterization of intramolecular H-bonds in terms of atomic charges and charge fluxes (at the B3LYP/cc-pVTZ level of theory) has been extended to the case of the so called resonance-assisted (RA) H-bonds. A quadratic correlation between the charge fluxes φH and the molecular IR absorption coefficients E that includes the entire family of the studied systems (31 of them) containing both intra- and intermolecular hydrogen bonds (O-H···O/N) confirmed the critical importance of the charge fluxes on the IR intensity enhancements. Since they reflect changing of the atomic charge distribution during the normal modes of vibrations, the dynamic nature of hydrogen bonding properties has been re-emphasized. The changes of the charge flux of the hydroxyl hydrogen in an RA intramolecular H-bond are between those for 'free' OH bonds and the values calculated for intermolecular H-bonds. The transition 'free'â intramolecularâ intermolecular is gradual and therefore the hydrogen charge flux can be considered as practically sufficient to give quantitative measure to the intuitively obvious statement that 'intramolecular H-bonding is somehow in between no H-bonding situation and intermolecular H-bonding' and thus provide a quantitative and yet simple parameterization of H-bond strength. In strictly planar molecules, the difference of the sums of charges of atoms participating in the 6-membered H-bond ring ΔΣ can serve as a measure of the charge delocalization after the H-bond is formed. The electronic charge is withdrawn from the group of six atoms when the H-bond is formed in nitrophenol (ΔΣ=-0.07), while the opposite is true (ΔΣ=+0.03) for 2-hydroxy benzylidene amine. The corresponding values of the geometrical resonance parameter Δ are 0.39 and 0.37, respectively, similar to those found for 2-hydroxy acetophenone and 2-hydroxy benzaldehyde. The extent of the π-electron delocalization as measured by the resonance parameter Δ does not follow the strength of H-bond as measured by the charge flux φH.
ISSN	13861425
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Volume Number	117
e-ISSN	18733557
Language	English
Publisher	Elsevier
Publisher Date	2014-01-03
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Electrons Hydrogen Chemistry Models, Theoretical Hydrogen Bonding Spectrophotometry, Infrared Vibration Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation

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