Cooperative Hydrogen-Bonding Effects in a Water Square:  A Single-Crystal Neutron and Partial Atomic Charges and Hardness Analysis Study

2005 ◽  
Vol 127 (31) ◽  
pp. 11063-11074 ◽  
Author(s):  
David R. Turner ◽  
Marc Henry ◽  
Clive Wilkinson ◽  
Garry J. McIntyre ◽  
Sax A. Mason ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Atomic Charges ◽  
Analysis Study ◽  
Partial Atomic Charges ◽  
Cooperative Hydrogen Bonding

scholarly journals Predicting partial atomic charges in siliceous zeolites

2019 ◽  
Vol 277 ◽  
pp. 184-196 ◽  
Author(s):  
Jarod J. Wolffis ◽  
Danny E.P. Vanpoucke ◽  
Amit Sharma ◽  
Keith V. Lawler ◽  
Paul M. Forster
Keyword(s):  
Atomic Charges ◽  
Partial Atomic Charges

scholarly journals Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

2020 ◽  
Author(s):  
Bowen Han ◽  
Christine Isborn ◽  
Liang Shi
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Charge Transfer ◽  
Liquid Water ◽  
Quantum Chemical ◽  
Water Dimer ◽  
Atomic Charges ◽  
Molecular Dipole ◽  
Molecular Dipole Moment ◽  
Partial Atomic Charges

Partial atomic charges provide an intuitive and efficient way to describe the charge distribution and the resulting intermolecular electrostatic interactions in liquid water. Many charge models exist and it is unclear which model provides the best assignment of partial atomic charges in response to the local molecular environment. In this work, we systematically scrutinize various electronic structure methods and charge models (Mulliken, Natural Population Analysis, CHelpG, RESP, Hirshfeld, Iterative Hirshfeld, and Bader) by evaluating their performance in predicting the dipole moments of isolated water, water clusters, and liquid water as well as charge transfer in the water dimer and liquid water. Although none of the seven charge models is capable of fully capturing the dipole moment increase from isolated water (1.85 D) to liquid water (about 2.9 D), the Iterative Hirshfeld method performs best for liquid water, reproducing its experimental average molecular dipole moment, yielding a reasonable amount of intermolecular charge transfer, and showing modest sensitivity to the local water environment. The performance of the charge model is dependent on the choice of the density functional and the quantum treatment of the environment. The computed molecular dipole moment of water generally increases with the percentage of the exact Hartree-Fock exchange in the functional, whereas the amount of charge transfer between molecules decreases. For liquid water, including two full solvation shells of surrounding water molecules (within about 5.5 A of the central water) in the quantum-chemical calculation converges the charges of the central water molecule. Our final pragmatic quantum-chemical charge assigning protocol for liquid water is the Iterative Hirshfeld method with M06-HF/aug-cc-pVDZ and a quantum region cutoff radius of 5.5 A.<br>

Study on Novel Structure of Praseodymium Complex, C5H13O11Pr

2013 ◽  
Vol 834-836 ◽  
pp. 515-518
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Ting Ting Huang ◽  
Yang Xu ◽  
Lin Tong Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure ◽  
Praseodymium Complex

A novel praseodymium complex C5H13O11Pr has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Pr1 atom is nine coordinated by nine O atoms. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

Adsorption behaviour of a CdII–triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C—H...π interactions

2019 ◽  
Vol 75 (6) ◽  
pp. 806-811
Author(s):  
Jia Wang ◽  
Tianchao You ◽  
Teng Wang ◽  
Qikui Liu ◽  
Jianping Ma ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Specific Binding ◽  
Supramolecular Interactions ◽  
Adsorption Behaviour ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Π Interactions ◽  
H Nmr

The adsorption behaviour of the CdII–MOF {[Cd(L)2(ClO4)2]·H2O (1), where L is 4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole, for butan-2-one was investigated in a single-crystal-to-single-crystal (SCSC) fashion. A new host–guest system that encapsulated butan-2-one molecules, namely poly[[bis{μ3-4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole}cadmium(II)] bis(perchlorate) butanone sesquisolvate], {[Cd(C24H18N6)2](ClO4)2·1.5C4H8O} n , denoted C4H8O@Cd-MOF (2), was obtained via an SCSC transformation. MOF 2 crystallizes in the tetragonal space group P43212. The specific binding sites for butan-2-one in the host were determined by single-crystal X-ray diffraction studies. N—H...O and C—H...O hydrogen-bonding interactions and C—H...π interactions between the framework, ClO4 − anions and guest molecules co-operatively bind 1.5 butan-2-one molecules within the channels. The adsorption behaviour was further evidenced by 1H NMR, IR, TGA and powder X-ray diffraction experiments, which are consistent with the single-crystal X-ray analysis. A 1H NMR experiment demonstrates that the supramolecular interactions between the framework, ClO4 − anions and guest molecules in MOF 2 lead to a high butan-2-one uptake in the channel.

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