The influence of cation–π and anion–π interactions on some NMR data of s-triazine…HF hydrogen bonding: A theoretical study

2013 ◽  
Vol 588 ◽  
pp. 31-36 ◽  
Author(s):  
Hamid Reza Masoodi ◽  
Sotoodeh Bagheri ◽  
Marziyeh Mohammadi ◽  
Mohammad Zakarianezhad ◽  
Batoul Makiabadi
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Π Interactions ◽  
Nmr Data

Heteroaggregation behavior of graphene oxide on Zr-based metal–organic frameworks in aqueous solutions: a combined experimental and theoretical study

2017 ◽  
Vol 5 (38) ◽  
pp. 20398-20406 ◽  
Author(s):  
Jie Li ◽  
Qunyan Wu ◽  
Xiangxue Wang ◽  
Zhifang Chai ◽  
Weiqun Shi ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Graphene Oxide ◽  
Aqueous Solutions ◽  
Theoretical Study ◽  
Metal Organic Frameworks ◽  
Acid Base ◽  
Π Interactions ◽  
Metal Organic

Electrostatic attractions combined with the non-negligible π–π interactions, hydrogen bonding and acid–base interactions lead to the heteroaggregation between GO and Zr based MOFs.

Synergistic effect of various intermolecular interactions on self-assembly and optoelectronic behaviour in co-crystals/salts of tetrabromoterephthalic acid: a report on their structure, theoretical study and Hirshfeld surface analysis

CrystEngComm ◽  
2020 ◽  
Vol 22 (47) ◽  
pp. 8197-8207
Author(s):  
Soumen Singha ◽  
Somen Goswami ◽  
Sanjay Kumar Dey ◽  
Rajkumar Jana ◽  
Parthapratim Ray ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Electrical Properties ◽  
Synergistic Effect ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Self Assembly ◽  
Charge Separation ◽  
Theoretical Study ◽  
Hirshfeld Surface ◽  
Π Interactions

Significance of Br···O and Br···π interactions in self-assembly in presence of hydrogen bonding and π···π interactions and the importance of charge separation, Br···π and π···π interactions on opto-electrical properties have been established.

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

10.1002/jcc.2 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1804-1819 ◽  
Author(s):  
Attila Kov�cs ◽  
Istv�n Kolossv�ry ◽  
G�bor I. Csonka ◽  
Istv�n Hargittai
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Molecular Geometry ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

scholarly journals Deciphering the Role of π-Interactions in Polyelectrolyte Complexes Using Rationally Designed Peptides

Polymers ◽  
2021 ◽  
Vol 13 (13) ◽  
pp. 2074
Author(s):  
Sara Tabandeh ◽  
Cristina Elisabeth Lemus ◽  
Lorraine Leon
Keyword(s):  
Hydrogen Bonding ◽  
Phase Separation ◽  
Liquid Phase ◽  
Charge Density ◽  
Secondary Structures ◽  
Liquid Phase Separation ◽  
Polyelectrolyte Complexes ◽  
Π Interactions ◽  
Liquid Liquid Phase Separation

Electrostatic interactions, and specifically π-interactions play a significant role in the liquid-liquid phase separation of proteins and formation of membraneless organelles/or biological condensates. Sequence patterning of peptides allows creating protein-like structures and controlling the chemistry and interactions of the mimetic molecules. A library of oppositely charged polypeptides was designed and synthesized to investigate the role of π-interactions on phase separation and secondary structures of polyelectrolyte complexes. Phenylalanine was chosen as the π-containing residue and was used together with lysine or glutamic acid in the design of positively or negatively charged sequences. The effect of charge density and also the substitution of fluorine on the phenylalanine ring, known to disrupt π-interactions, were investigated. Characterization analysis using MALDI-TOF mass spectroscopy, H NMR, and circular dichroism (CD) confirmed the molecular structure and chiral pattern of peptide sequences. Despite an alternating sequence of chirality previously shown to promote liquid-liquid phase separation, complexes appeared as solid precipitates, suggesting strong interactions between the sequence pairs. The secondary structures of sequence pairs showed the formation of hydrogen-bonded structures with a β-sheet signal in FTIR spectroscopy. The presence of fluorine decreased hydrogen bonding due to its inhibitory effect on π-interactions. π-interactions resulted in enhanced stability of complexes against salt, and higher critical salt concentrations for complexes with more π-containing amino acids. Furthermore, UV-vis spectroscopy showed that sequences containing π-interactions and increased charge density encapsulated a small charged molecule with π-bonds with high efficiency. These findings highlight the interplay between ionic, hydrophobic, hydrogen bonding, and π-interactions in polyelectrolyte complex formation and enhance our understanding of phase separation phenomena in protein-like structures.

Electrostatics Plus O-π Interactions Rather Than “Directed” Hydrogen Bonding Keep SO42−in a Triangular Pt3Pd3-Tris(2,2′-bipyrazine) Host

2010 ◽  
Vol 16 (19) ◽  
pp. 5577-5580 ◽  
Author(s):  
Anzhela Galstyan ◽  
Pablo J. Sanz Miguel ◽  
Bernhard Lippert
Keyword(s):  
Hydrogen Bonding ◽  
Π Interactions
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