geoscience.net logo
+ Resolve Article
+ Follow Us
Follow on FacebookFollow on Facebook
Follow on TwitterFollow on Twitter

+ Translate
+ Subscribe to Site Feed
GeoScience Most Shared ContentMost Shared Content

Designation and Exploration of Halide-Anion Recognition Based on Cooperative Noncovalent Interactions Including Hydrogen Bonds and Anion-π


, : Designation and Exploration of Halide-Anion Recognition Based on Cooperative Noncovalent Interactions Including Hydrogen Bonds and Anion-π. Journal of Physical Chemistry. A 119(22): 5842-5852

A novel urea-based anion receptor with an electron-deficient aromatic structural unit, N-p-nitrophenyl-N-(4-vinyl-2-five-fluoro-benzoic acid benzyl ester)-phenyl-urea (FUR), was designed to probe the potential for halide-anion recognition through the cooperation of two distinct noncovalent interactions including hydrogen bonds and anion-π in this work. The nature of the recognition interactions between halide-anion and the designed receptor was theoretically investigated at the molecular level. The geometric features of the hydrogen bond and anion-π of the FUR@X(-) (X = F, Cl, Br, and I) systems were thoroughly investigated. The binding energies and thermodynamic information on the halide-anion recognitions show that the presently designed FUR might selectively recognize anion F(-) based on the cooperation of the N-H···F(-) hydrogen bond and anion-π interactions both in vacuum and in solvents. IR and UV-visible spectra of free FUR and FUR@F(-) have been simulated and discussed qualitatively, which may be helpful for further experimental investigations in the future. Additionally, the electronic properties and behaviors of the FUR@X(-) systems were discussed according to the calculations on the natural bond orbital (NBO) data, molecular electrostatic potential (MEP), and weak interaction regions.

US$19.90

PMID: 25928400

DOI: 10.1021/acs.jpca.5b02952


Other references

Västfjäll, D.; Slovic, P.; Burns, W.J.; Erlandsson, A.; Koppel, L.; Asutay, E.; Tinghög, G., 2016: The Arithmetic of Emotion: Integration of Incidental and Integral Affect in Judgments and Decisions. Research has demonstrated that two types of affect have an influence on judgment and decision making: incidental affect (affect unrelated to a judgment or decision such as a mood) and integral affect (affect that is part of the perceiver's in...

Anonymous, 1948: Annual Report, 1945. ONLY brief reference to animal husbandry is made. The need for linking cattle husbandry with native farming is pointed out, but at the same time the detrimental effect of overstocking on soil fertility is recognised Cattle are kept mainly for maki...

Edwards P.A.; Anker L.S.; Jurs P.C., 1991: Quantitative structure property relationship studies of the odor threshold of odor active compounds. Computer assisted statistical methods have been used to study the odor thresholds of two sets of odor active molecules. One data set included 53 aliphatic alcohols. The second data set included 74 mono- and di-substituted pyrazine derivatives. Eac...

Zherebchenko Irina Petrovna, 2001: Relations between the depth of Tunguska ring structure and global magnetic anomalies. Pages 28-31 2001

Frank, H.; Loewe, R.; Loewe, C.; Oberhuber, G.; Schwaighofer, B.; Huber, K.; Weissleder, R., 1998: Efficacy of thrombolytic therapy in pulmonary embolism determined by MION-enhanced MRA: an experimental study in rabbits. RATIONALE AND OBJECTIVES. This study determined whether contrast-enhanced magnetic resonance angiography could be used as a noninvasive imaging technique to determine the therapeutic effect and endpoint in thrombolysis of acute pulmonary embolism...

Tsankova, M.S.efamova, S.D.mov, K., 1981: Effect of protein level in the ration on productive qualities and some hematological indicators of dairy buffalo cows. Zhivotnovudni nauki = Animal science1(6): 30-35

Podol'-Nyi, V.; Khmel'-Nitskaya, I.; Verenchikov, S.; Chailakhyan, M., 1987: Level of abscisic acid in cotyledons and leaves of the first pair in Xanthium strumarium. Doklady: botanical sciences Akademiia nauk SSSR 292(292-294): 53-56

Boycott, J.A., 1964: An Australian Group Medical Practice. The Goulburn Clinic. Lancet 1(7340): 974-975

Yu, W.; Sun, X.; Clough, N.; Cobos, E.; Tao, Y.; Dai, Z., 2008: Abi1 gene silencing by short hairpin RNA impairs Bcr-Abl-induced cell adhesion and migration in vitro and leukemogenesis in vivo. Abl interactor (Abi) 1 was first identified as the downstream target of Abl tyrosine kinases and was found to be dysregulated in leukemic cells expressing oncogenic Bcr-Abl and v-Abl. Although the accumulating evidence supports a role of Abi1 in a...

L.Z.iQiong; Zhang KeYing; Zhou ShaoQun, 2001: Influence of lysine and methionine levels in the diet on performance of young pheasants. A two-factor quadratic regression orthogonal design was adopted to study the influence of lysine (Lys) and methionine (Met) contents in the diet on the performance of young ring-necked pheasants of 0-8 weeks of age. Lys and Met levels in the diet...