A critical approach toward resonance-assistance in the intramolecular hydrogen bond interaction of 3,5-diiodosalicylic acid: a spectroscopic and computational investigation

2015 ◽  
Vol 14 (6) ◽  
pp. 1147-1162
Author(s):  
Bijan K. Paul ◽  
Narayani Ghosh ◽  
Ramakanta Mondal ◽  
Saptarshi Mukherjee
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Computational Investigation ◽  
Critical Approach ◽  
Hydrogen Bond Interaction ◽  
Computational Approaches ◽  
Bond Interaction ◽  
Intramolecular Hydrogen

The photophysics and partial covalency in the intramolecular H-bond of3,5-DISAare addressed from spectroscopic and advanced quantum chemical computational approaches.

P-Chiral, N-phosphoryl sulfonamide Brønsted acids with an intramolecular hydrogen bond interaction that modulates organocatalysis

2019 ◽  
Vol 17 (38) ◽  
pp. 8690-8694 ◽  
Author(s):  
Minglei Yuan ◽  
Ifenna I. Mbaezue ◽  
Zhi Zhou ◽  
Filip Topic ◽  
Youla S. Tsantrizos
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Transfer Hydrogenation ◽  
Bronsted Acids ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Hydrogen Bond Interaction ◽  
Bond Interaction ◽  
Brönsted Acid ◽  
Intramolecular Hydrogen

An intramolecular H-bond in the Brønsted acid OttoPhosa I accelerates the reaction and increases enantioselectivity for the transfer hydrogenation of quinolines.

Synthesis and Crystal Structure of Phosphorus Vandium Heteropolyacid Sodium

2012 ◽  
Vol 569 ◽  
pp. 103-106
Author(s):  
Hai Xing Liu ◽  
Jing Zhong Xiao ◽  
Jing Wang ◽  
Fang Fang Jian ◽  
Hui Juan Yue ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrothermal Method ◽  
Intramolecular Hydrogen Bond ◽  
Hydrogen Bond Interaction ◽  
Synthesis And Crystal Structure ◽  
Bond Interaction ◽  
Intramolecular Hydrogen

phosphorus vandium heteropolyacid sodium, H78N12NaO116P2V30, is prepared by the hydrothermal method. Cubic, Fm-3m. a =b = c = 20.022(2) Å α=β=γ= 90. V=10680.0(17) Å3. Z=4. R1 =0.0388, wR2 =0.1200. T=298(2) K. The V atoms are linked with O atom bridge. The molecular structure is stabilized by the O-H...O and O-H...N intermolecular and intramolecular hydrogen-bond interaction.

scholarly journals Complexation of Cu(BF4)2 with 3-hydroxyflavone in acetonitrile: quantum chemical calculation

2018 ◽  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Atom ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Phenyl Ring ◽  
Fluorine Atom ◽  
Quantum Chemical Study ◽  
Hydroxyl Group ◽  
Chemical Calculation ◽  
Intramolecular Hydrogen

In the article the results of the quantum chemical study of copper (II) solvato-complexes with acetonitrile (AN), tetrafluoroborate anion (BF4–) and 3-hydroxyflavone (flv) of the composition [Cu(AN)6]2+, [Cu(BF4)(AN)5]+, [Cu(flv)(AN)5]2+, [Cu(flv)(BF4)(AN)4]+ are presented. Calculations were done using density function theory (DFT) on the M06-2X/6-311++G(d,p) level of theory. Obtained results were interpreted in terms of complexes geometry and topology of electron density distribution using non-covalent interactions (NCI) approach. It was shown that flv molecule is a monodentate ligand in copper (II) complexes and coordinates central atom via carbonyl oxygen. Intramolecular hydrogen bond that exists in an isolated flv molecule was found to be broken upon [Cu(flv)(AN)5]2+ complex formation. In [Cu(flv)(AN)5]2+ complex, a significant rotation of phenyl ring over the planar chromone fragment was spotted as a consequence of intramolecular hydrogen bond breaking. Upon inclusion of BF4– anion to the first solvation shell of Cu2+, an intracomplex hydrogen bond was formed between hydrogen atom of hydroxyl group of flv molecule and the closest fluorine atom of BF4– anion. NCI analysis had shown that a hydrogen bond between hydrogen atom of hydroxyl group of flv molecule and the closest fluorine atom of BF4– anion is significantly stronger than intramolecular hydrogen bond in an isolated flv molecule. In addition, flexible phenyl ring of flv molecule in [Cu(flv)(BF4)(AN)4]+ complex was found to be internally stabilized by the weak van der Waals attraction between oxygen atoms of chromone ring and phenyl hydrogens. These evidences led to a conclusion that [Cu(flv)(BF4)(AN)4]+ complex is more stable, comparing to the in [Cu(flv)(AN)5]2+ complex.

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