Chiral Ferrocenyl N,N Ligands with Intramolecular Hydrogen Bonds for Highly Enantioselective Allylic Alkylations
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DOI: 10.1002/cctc.201701461
Abstract: Several new ferrocene‐derived bidentate N ligands, which contain multiple chiral factors, have been designed and synthesized by a rational combination of oxazoline and pyridine. Their catalytic performances were investigated preliminarily in Pd‐catalyzed asymmetric allylic alkylation,… read more here.
Keywords: hydrogen; hydrogen bonds; intramolecular hydrogen; ligands intramolecular ... See more keywords
Dielectric screening effect of electronic polarization and intramolecular hydrogen bonding
Sign Up to like & getrecommendations! Published in 2017 at "Protein Science"
DOI: 10.1002/pro.3238
Abstract: Recent site‐resolved hydrogen exchange measurements have uncovered significant discrepancies between simulations and experimental data during protein folding, including the excessive intramolecular hydrogen bonds in simulations. This finding indicates a possibility that intramolecular charge–charge interactions have… read more here.
Keywords: dielectric screening; electronic polarization; hydrogen; screening effect ... See more keywords
Effects of complexation with a metal ion on the intramolecular hydrogen bonds in acylphloroglucinols
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2481-7
Abstract: Complexation with a metal ion of an organic molecule containing one or more intramolecular hydrogen bonds (IHBs) influences the characteristics of the IHBs. These influences are here investigated computationally for the complexes of selected antioxidant… read more here.
Keywords: complexation metal; hydrogen bonds; intramolecular hydrogen; complexation ... See more keywords
Quantitative assessment of intramolecular hydrogen bonds in neutral histidine
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DOI: 10.1007/s00214-020-02631-x
Abstract: Experimentalists recently characterized the difficulty in isolating gaseous histidine in its neutral form. To understand the factors which stabilize neutral histidine, the intrinsic nature of the intramolecular hydrogen bonding networks in the four most stable… read more here.
Keywords: histidine; quantitative assessment; intramolecular hydrogen; neutral histidine ... See more keywords
Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-4296-9
Abstract: “Proton sponges,” derivatives of prototypic 1,8-bis(dimethylamino)naphthalene (DMAN), exhibit remarkable basicity, which made them interesting for various experimental and theoretical studies. The details of bridged proton dynamics in protonated DMAN and its derivative denoted as TMGN… read more here.
Keywords: hydrogen; hydrogen bond; intramolecular hydrogen; proton ... See more keywords
Design of ratiometric monoaromatic fluorescence probe via modulating intramolecular hydrogen bonding: A case study of alkaline phosphatase sensing.
Sign Up to like & getrecommendations! Published in 2021 at "Analytica chimica acta"
DOI: 10.1016/j.aca.2020.11.048
Abstract: Monoaromatic molecules are a category of molecules containing a single aromatic ring which generally emit light in the ultraviolet (UV) region. Despite their facile preparation, the UV emission greatly limits their application as organic probes.… read more here.
Keywords: fluorescence; hydrogen; intramolecular hydrogen; hydrogen bonding ... See more keywords
Intramolecular hydrogen-bonding effects on OH stretch overtone excitation for fluorinated hydroperoxides
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2017.03.003
Abstract: Abstract Applying computational methods for predicting gas-phase O H stretch overtone spectra to the series of fluorinated hydroperoxides CF 3 OOH, CHF 2 OOH, and CH 2 FOOH reveals how intramolecular hydrogen bonding changes their… read more here.
Keywords: fluorinated hydroperoxides; stretch overtone; hydrogen; intramolecular hydrogen ... See more keywords
The nature of intramolecular hydrogen bond in Naphthazarin
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.110907
Abstract: Abstract In this work, a feasible method has been introduced for investigating the proton tunneling frequency in Naphthazarin (NZ). A two-dimensional potential energy surface which couples OH stretching with in-plane bending modes has been computed… read more here.
Keywords: frequency; hydrogen bond; intramolecular hydrogen; nature intramolecular ... See more keywords
Effect of Multiple & Cooperative Intramolecular Hydrogen Bonding on Polyhydroxylated Thiopyrans Acidities: Detailed View from AIM & NBO Analyses
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DOI: 10.1016/j.comptc.2021.113440
Abstract: Abstract Gas-phase acidity (GPA) and pKa calculations were computed using MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) method to predict the acidity of polyhydroxylated thiopyrans. To realize the character of hydrogen bonding interactions, the quantum theory of atoms in molecules (QTAIM)… read more here.
Keywords: pka; hydrogen; nbo analyses; polyhydroxylated thiopyrans ... See more keywords
Role of the bifurcated intramolecular hydrogen bond on the physico-chemical profile of the novel azo pyridone dyes
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DOI: 10.1016/j.dyepig.2018.10.058
Abstract: Abstract A series of novel 5-(4-substituted phenylazo)-1-carboxymethyl-3-cyano-6-hydroxy-4-methyl-2-pyridones had been synthesized and characterized. The study includes spectral determination of the possible tautomeric forms and the intramolecular hydrogen bonding pattern. The influence of the bifurcated intramolecular hydrogen… read more here.
Keywords: bifurcated intramolecular; hydrogen; intramolecular hydrogen; hydrogen bond ... See more keywords
Effects of intramolecular hydrogen bonds on lipophilicity
Sign Up to like & getrecommendations! Published in 2019 at "European Journal of Pharmaceutical Sciences"
DOI: 10.1016/j.ejps.2019.01.020
Abstract: ABSTRACT Intramolecular hydrogen bonds (IMHBs) affect the lipophilicity and physicochemical properties of small organic molecules and drug candidates. Considering IMHBs in drug design is an important strategy for improving the lipophilicity and physicochemical properties of… read more here.
Keywords: lipophilicity; water; intramolecular hydrogen; drug ... See more keywords