Hydrogen bond network structures of protonated short-chain alcohol clusters

2018 ◽  
Vol 20 (22) ◽  
pp. 14971-14991 ◽  
Author(s):  
Asuka Fujii ◽  
Natsuko Sugawara ◽  
Po-Jen Hsu ◽  
Takuto Shimamori ◽  
Ying-Cheng Li ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Short Chain ◽  
Network Structures ◽  
Hydrogen Bond Network ◽  
Chain Alcohol ◽  
Hydrogen Bond Networks ◽  
Physical Essence ◽  
Short Chain Alcohol ◽  
Bond Network

Protonated alcohol clusters enable extraction of the physical essence of the nature of hydrogen bond networks.

Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm

2017 ◽  
Vol 19 (1) ◽  
pp. 544-556 ◽  
Author(s):  
Po-Jen Hsu ◽  
Kun-Lin Ho ◽  
Sheng-Hsien Lin ◽  
Jer-Lai Kuo
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Clustering Algorithm ◽  
Energy Surface ◽  
Hydrogen Bond Network ◽  
Two Stage ◽  
Hydrogen Bond Networks ◽  
Bond Network ◽  
Energy Surfaces

A two-stage algorithm based both on the similarity in shape and hydrogen bond network is developed to explore the potential energy surface of methanol clusters.

Competition between hydrogen bonds and van der Waals forces in intermolecular structure formation of protonated branched-chain alcohol clusters

2018 ◽  
Vol 20 (39) ◽  
pp. 25482-25494 ◽  
Author(s):  
Natsuko Sugawara ◽  
Po-Jen Hsu ◽  
Asuka Fujii ◽  
Jer-Lai Kuo
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Hydrogen Bonds ◽  
Temperature Dependence ◽  
Structure Formation ◽  
Hydrogen Bond Network ◽  
Chain Alcohol ◽  
Bond Network ◽  
Dft Simulations ◽  
Branched Chain

Temperature dependence of hydrogen bond network structures of protonated bulky alcohol clusters is explored by IR spectroscopy and DFT simulations.

Water phase transitions from the perspective of hydrogen-bond network analysis

2018 ◽  
Vol 20 (44) ◽  
pp. 28308-28318 ◽  
Author(s):  
B. V. Ramírez ◽  
R. M. Benito ◽  
J. Torres-Arenas ◽  
A. L. Benavides
Keyword(s):  
Hydrogen Bond ◽  
Phase Transitions ◽  
Network Analysis ◽  
Water Phase ◽  
Hydrogen Bond Network ◽  
Hydrogen Bond Networks ◽  
Bond Network

Analysis of the water phase transitions from the perspective of hydrogen bond networks.

Two polymorphs of bis(2-carbamoylguanidinium) fluorophosphonate dihydrate

2012 ◽  
Vol 68 (2) ◽  
pp. o71-o75 ◽  
Author(s):  
Jan Fábry ◽  
Michaela Fridrichová ◽  
Michal Dušek ◽  
Karla Fejfarová ◽  
Radmila Krupková
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Mirror Plane ◽  
Water Molecules ◽  
Hydrogen Bond Network ◽  
Hydrogen Bond Networks ◽  
Bond Network ◽  
Graph Set

Two polymorphs of bis(2-carbamoylguanidinium) fluorophosphonate dihydrate, 2C2H7N4O+·FO3P2−·2H2O, are presented. Polymorph (I), crystallizing in the space groupPnma, is slightly less densely packed than polymorph (II), which crystallizes inPbca. In (I), the fluorophosphonate anion is situated on a crystallographic mirror plane and the O atom of the water molecule is disordered over two positions, in contrast with its H atoms. The hydrogen-bond patterns in both polymorphs share similar features. There are O—H...O and N—H...O hydrogen bonds in both structures. The water molecules donate their H atoms to the O atoms of the fluorophosphonates exclusively. The water molecules and the fluorophosphonates participate in the formation ofR44(10) graph-set motifs. These motifs extend along theaaxis in each structure. The water molecules are also acceptors of either one [in (I) and (II)] or two [in (II)] N—H...O hydrogen bonds. The water molecules are significant building elements in the formation of a three-dimensional hydrogen-bond network in both structures. Despite these similarities, there are substantial differences between the hydrogen-bond networks of (I) and (II). The N—H...O and O—H...O hydrogen bonds in (I) are stronger and weaker, respectively, than those in (II). Moreover, in (I), the shortest N—H...O hydrogen bonds are shorter than the shortest O—H...O hydrogen bonds, which is an unusual feature. The properties of the hydrogen-bond network in (II) can be related to an unusually long P—O bond length for an unhydrogenated fluorophosphonate anion that is present in this structure. In both structures, the N—H...F interactions are far weaker than the N—H...O hydrogen bonds. It follows from the structure analysis that (II) seems to be thermodynamically more stable than (I).

Hydrogen-bonded ring closing and opening of protonated methanol clusters H+(CH3OH)n (n = 4–8) with the inert gas tagging

2015 ◽  
Vol 17 (34) ◽  
pp. 22042-22053 ◽  
Author(s):  
Ying-Cheng Li ◽  
Toru Hamashima ◽  
Ryoko Yamazaki ◽  
Tomohiro Kobayashi ◽  
Yuta Suzuki ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Temperature Dependence ◽  
Inert Gas ◽  
Network Structures ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Dft Simulations ◽  
Hydrogen Bonded

Temperature dependence of hydrogen bond network structures of protonated methanol clusters is explored by IR spectroscopy and DFT simulations.

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