NDLI: Anion Recognition Based on a Combination of Double-Dentate Hydrogen Bond and Double-Side Anion-π Noncovalent Interactions.

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Year: 2017 Volume: 121

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Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems.

Characterization of Excimer Relaxation via Femtosecond Shortwave- and Mid-Infrared Spectroscopy.

Insights into the Thermal Eliminations and Photoeliminations of B,N-Heterocycles: A Theoretical Study.

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Multidimensional Large Amplitude Dynamics in the Pyridine-Water Complex.

Hydrogen-Bonding Modification in Biuret Under Pressure.

Transitions from Stable to Metastable States in the Cr O and Cr O Series, n = 1-14.

Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering.

Anion Recognition Based on a Combination of Double-Dentate Hydrogen Bond and Double-Side Anion-π Noncovalent Interactions.

Infrared Spectroscopy of Methanol and Methanol/Water Clusters in Helium Nanodroplets: The OH Stretching Region.

Controlled Generation of Tm Ions in Nanocrystalline BaFCl:Tm by X-ray Irradiation.

Rotational Dynamics of Quantum State-Selected Symmetric-Top Molecules in Nonresonant Femtosecond Laser Fields.

Reactive Uptake of Gaseous Sesquiterpenes on Aqueous Surfaces.

Correlation Energy Extrapolation by Many-Body Expansion.

Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules.

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Anion Recognition Based on a Combination of Double-Dentate Hydrogen Bond and Double-Side Anion-π Noncovalent Interactions.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Liu, Yan-zhi Yuan, Zhao Zhu, Yuan-cheng Yuan, Kun Liu, Liu
Description	Author Affiliation: Liu YZ ( College of Chemical Engineering and Technology, Tianshui Normal University , Tianshui 741001, China.); Yuan K ( College of Chemical Engineering and Technology, Tianshui Normal University , Tianshui 741001, China.); Liu L ( Institute for Chemical Physics & Department of Chemistry, School of Mechanical Engineering, Xi'an Jiaotong University , Xi'an 710049, China.); Yuan Z ( College of Chemical Engineering and Technology, Tianshui Normal University , Tianshui 741001, China.); Zhu YC ( Department of Chemical and Biomedical Engineering, Florida State University , Tallahassee, Florida 32306, United States.)
Abstract	Anion recognitions between common anions and a novel pincer-like receptor (N,N'-bis(5-fluorobenzoyloxyethyl)urea, BFUR) were theoretically explored, particularly on geometric features of the BFUR@X (X = F , Cl , Br , I , CO , NO , and SO ) systems at a molecular level in this work. Complex structures show that two N-H groups as a claw and two -C F rings on BFUR as a pair of tweezers simultaneously interact with captured anions through cooperative double-dentate hydrogen bond and double-side anion-π interactions. The binding energies and thermodynamic information indicate that the recognitions of the seven anions by BFUR in vacuum are enthalpy-driven and entropy-opposed, which occur spontaneously. Although the binding energy ΔE between F and BFUR is relatively high (289.30 kJ·mol ), ΔE , ΔG, and ΔH of the recognition for CO and SO are much larger than the cases of F , Cl , Br , I , and NO , suggesting that BFUR is an ideal selective anion receptor for CO and SO . Additionally, energy decomposition analysis based on localized molecular orbital energy decomposition analysis (LMO-EDA) was performed; electronic properties and behaviors of the present systems were further discussed according to calculations on frontier molecular orbital, UV-vis spectra, total electrostatic potential, and visualized weak interaction regions. The present theoretical exploration of BFUR@X (X = F , Cl , Br , I , CO , NO , and SO ) systems is fundamentally crucial to establish an anion recognition structure-property relationship upon combination of different noncovalent interactions, that is, double-dentate hydrogen bond and double-side anion-π interactions.
ISSN	10895639
Issue Number	4
Journal	The Journal of Physical Chemistry A
Volume Number	121
e-ISSN	15205215
Language	English
Publisher	American Chemical Society (United States)
Publisher Date	2017-02-02
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical chemistry
Content Type	Text
Resource Type	Article
Subject	Medicine Physical and Theoretical Chemistry

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