scholarly journals Halogen in materials design: Revealing the nature of hydrogen bonding and other non-covalent interactions in the polymorphic transformations of methylammonium lead tribromide perovskite

2018 ◽  
Vol 9 ◽  
pp. 1-16 ◽  
Author(s):  
Arpita Varadwaj ◽  
Pradeep R. Varadwaj ◽  
Helder M. Marques ◽  
Koichi Yamashita
Keyword(s):  
Hydrogen Bonding ◽  
Materials Design ◽  
Polymorphic Transformations ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Introduction to “Intramolecular Hydrogen Bonding 2018”

Molecules ◽  
2019 ◽  
Vol 24 (16) ◽  
pp. 2858
Author(s):  
Goar Sánchez
Keyword(s):  
Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonding ◽  
Non Covalent Interactions ◽  
Scientific Attention ◽  
Intramolecular Hydrogen ◽  
Covalent Interactions

Non-covalent interactions have attracted the scientific attention during last decades as observed by the numerous studies in the literature [...]

Computational insight into the cooperative role of non-covalent interactions in the aza-Henry reaction catalyzed by quinine derivatives: mechanism and enantioselectivity

2016 ◽  
Vol 14 (40) ◽  
pp. 9588-9597 ◽  
Author(s):  
Yunsheng Xue ◽  
Yuhui Wang ◽  
Zhongyan Cao ◽  
Jian Zhou ◽  
Zhao-Xu Chen
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Ion Pair ◽  
Henry Reaction ◽  
Brönsted Acid ◽  
Non Covalent Interactions ◽  
Dual Activation ◽  
Covalent Interactions ◽  
Insight Into

DFT calculations reveal the viability of the two possible ion pair-hydrogen bonding and Brønsted acid-hydrogen bonding dual activation modes.

Nano-structuring polymer/fullerene composites through the interplay of conjugated polymer crystallization, block copolymer self-assembly and complementary hydrogen bonding interactions

2015 ◽  
Vol 6 (5) ◽  
pp. 721-731 ◽  
Author(s):  
Fei Li ◽  
Kevin G. Yager ◽  
Noel M. Dawson ◽  
Ying-Bing Jiang ◽  
Kevin J. Malloy ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Block Copolymer ◽  
Supramolecular Chemistry ◽  
Self Assembly ◽  
Conjugated Polymer ◽  
Composite Nanofibers ◽  
Core Shell ◽  
Hydrogen Bonding Interactions ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Core–shell P3HT/fullerene composite nanofibers were obtained using supramolecular chemistry involving cooperative orthogonal non-covalent interactions.

scholarly journals Quinine dihydrochloride hemihydrate

IUCrData ◽  
2021 ◽  
Vol 6 (4) ◽  
Author(s):  
Grace I. Anderson ◽  
Sophia Bellia ◽  
Matthias Zeller ◽  
Patrick C. Hillesheim ◽  
Arsalan Mirjafari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Double Bond ◽  
Long Range ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Hydrogen Atoms ◽  
Non Covalent Interactions ◽  
Long Range Ordering ◽  
Covalent Interactions

Numerous non-covalent interactions link together discrete molecules in the crystal structure of the title compound, 2C20H26N2O2 2+·4Cl−·H2O {systematic name: 4-[(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)(hydroxy)methyl]-6-methoxyquinolin-1-ium dichloride hemihydrate}. A combination of hydrogen bonding between acidic H atoms and the anions in the asymmetric unit forms a portion of the observed hydrogen-bonded network. π–π interactions between the aromatic portions of the cation appear to play a role in the formation of the long-range ordering. One ethylene double bond was found to be disordered. The disorder extends to the neighboring carbon and hydrogen atoms.

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

2019 ◽  
Author(s):  
Jan Řezáč
Keyword(s):  
Hydrogen Bonding ◽  
Basis Sets ◽  
Data Sets ◽  
Neutral Systems ◽  
Benchmark Data ◽  
Wide Range ◽  
Non Covalent Interactions ◽  
Dissociation Curves ◽  
New Generation ◽  
Covalent Interactions

The Non-Covalent Interactions Atlas project (www.nciatlas.org) aims to cover a wide range of non-covalent interactions with a new generation of benchmark data sets. This paper presents the first two data sets focused on hydrogen bonding: HB375, featuring neutral systems, and IHB100 for ionic H-bonds. Both data sets are complemented by ten-point dissociation curves (HB375x10, IHB100x10). The interaction energies are extrapolated to the CCSD(T)/CBS limit from calculations in large basis sets. The paper also summarizes the design principles that will be used to construct the subsequent data sets in the series. The testing of DFT-D methods on the HB375 set has revealed interesting, previously unnoticed issues. The application of the new data to the testing and parameterization of semiempirical QM methods is also discussed.

Hydration of the simplest α-keto acid: a rotational spectroscopic and ab initio study of the pyruvic acid–water complex

2017 ◽  
Vol 19 (6) ◽  
pp. 4440-4446 ◽  
Author(s):  
Elijah G. Schnitzler ◽  
Nathan A. Seifert ◽  
Supriya Ghosh ◽  
Javix Thomas ◽  
Yunjie Xu ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Pyruvic Acid ◽  
Acid Water ◽  
Keto Acid ◽  
Ab Initio Study ◽  
Water Complex ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-covalent interactions analysis of hydrogen bonding in the pyruvic acid water complex.

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