Understanding the structure and hydrogen bonding network of (H2O)32 and (H2O)33: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Infrared spectroscopic study of neutral water clusters is crucial to understanding of the hydrogen-bonding networks in liquid water and ice. Here we report infrared spectra of size-selected neutral water clusters, (H2O)n(n= 3−6), in the OH stretching vibration region, based on threshold photoionization using a tunable vacuum ultraviolet free-electron laser. Distinct OH stretch vibrational fundamentals observed in the 3,500−3,600-cm−1region of (H2O)5provide unique spectral signatures for the formation of a noncyclic pentamer, which coexists with the global-minimum cyclic structure previously identified in the gas phase. The main features of infrared spectra of the pentamer and hexamer, (H2O)n(n= 5 and 6), span the entire OH stretching band of liquid water, suggesting that they start to exhibit the richness and diversity of hydrogen-bonding networks in bulk water.

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Investigation of glycerol hydrogen-bonding networks in choline chloride/glycerol eutectic-forming liquids using neutron diffraction

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04343h ◽

2019 ◽

Vol 21 (39) ◽

pp. 21782-21789 ◽

Cited By ~ 14

Author(s):

Adam H. Turner ◽

John D. Holbrey

Keyword(s):

Hydrogen Bonding ◽

Neutron Diffraction ◽

Neutron Scattering ◽

Choline Chloride ◽

Three Dimensional ◽

Hydrogen Bonding Networks ◽

Hydrogen Bonding Network

Neutron scattering reveals the persistent three-dimensional hydrogen-bonding network between glycerol molecules in the 1 : 2 choline chloride/glycerol eutectic.

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Inter- and Intramolecular Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene: An Experimental and Theoretical Quantum Theory of Atoms in Molecules (QTAIM) Analysis

Crystal Growth & Design ◽

10.1021/acs.cgd.7b00674 ◽

2017 ◽

Vol 17 (10) ◽

pp. 5200-5207 ◽

Cited By ~ 8

Author(s):

Zhijie Chua ◽

Christopher G. Gianopoulos ◽

Bartosz Zarychta ◽

Elizabeth A. Zhurova ◽

Vladimir V. Zhurov ◽

...

Keyword(s):

Quantum Theory ◽

Atoms In Molecules ◽

Qtaim Analysis ◽

Intramolecular Bonding

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Correlation of Structural Order, Anomalous Density, and Hydrogen Bonding Network of Liquid Water

The Journal of Physical Chemistry B ◽

10.1021/jp404478y ◽

2013 ◽

Vol 117 (29) ◽

pp. 8831-8843 ◽

Cited By ~ 30

Author(s):

Dibyendu Bandyopadhyay ◽

S. Mohan ◽

S. K. Ghosh ◽

Niharendu Choudhury

Keyword(s):

Hydrogen Bonding ◽

Liquid Water ◽

Structural Order ◽

Anomalous Density ◽

Hydrogen Bonding Network

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Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis

Physical Chemistry Chemical Physics ◽

10.1039/c2cp42522j ◽

2012 ◽

Vol 14 (44) ◽

pp. 15328 ◽

Cited By ~ 52

Author(s):

Erika A. Cobar ◽

Paul R. Horn ◽

Robert G. Bergman ◽

Martin Head-Gordon

Keyword(s):

Hydrogen Bonding ◽

Molecular Orbital ◽

Water Clusters ◽

Decomposition Analysis ◽

Orbital Energy ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Small Water ◽

Molecular Orbital Energy ◽

Hydrogen Bonding Networks

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Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM

Molecules ◽

10.3390/molecules24162875 ◽

2019 ◽

Vol 24 (16) ◽

pp. 2875 ◽

Cited By ~ 2

Author(s):

Shuman Li ◽

Tianlv Xu ◽

Tanja van Mourik ◽

Herbert Früchtl ◽

Steven R. Kirk ◽

...

Keyword(s):

Hydrogen Bonding ◽

Quantum Theory ◽

Relativistic Effects ◽

Halogen Bonding ◽

Atomic Mass ◽

Atoms In Molecules ◽

Next Generation ◽

Bond Path ◽

Chemical Character ◽

Effective Core Potentials

Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA Hamiltonian and effective core potentials (ECPs) to account for relativistic effects with increased atomic mass demonstrated that next-generation QTAIM is a much more responsive tool than conventional QTAIM. Subtle details of the competition between halogen bonding and hydrogen bonding were observed, indicating a mixed chemical character shown in the 3-D paths constructed from the bond-path framework set B. In addition, the use of SR-ZORA reduced or entirely removed spurious features of B on the site of the halogen atoms.

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The crystalline forms of nine hydrochloride salts of substituted tryptamines

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229621008950 ◽

2021 ◽

Vol 77 (10) ◽

pp. 615-620

Author(s):

Duyen N. K. Pham ◽

Zachary S. Belanger ◽

Andrew R. Chadeayne ◽

James A. Golen ◽

David R. Manke

Keyword(s):

Hydrogen Bonding ◽

Crystal Structures ◽

Two Dimensional ◽

One Dimensional ◽

Hydrogen Bonding Networks ◽

Hydrogen Bonding Network ◽

Crystalline Forms

The crystal structures of the hydrochloride salts of nine substituted tryptamines, namely, 1-methyltryptammonium chloride, C11H15N2 +·Cl−, (1), 2-methyl-1-phenyltryptammonium chloride, C17H19N2 +·Cl−, (2), 5-methoxytryptammonium chloride, C11H15N2O+·Cl−, (3), 5-bromotryptammonium chloride, C10H12BrN2 +·Cl−, (4), 5-chlorotryptammonium chloride, C10H12ClN2 +·Cl−, (5), 5-fluorotryptammonium chloride, C10H12FN2 +·Cl−, (6), 5-methyltryptammonium chloride, C11H15N2 +·Cl−, (7), 6-fluorotryptammonium chloride, C10H12FN2 +·Cl−, (8), and 7-methyltryptammonium chloride, C11H15N2 +·Cl−, (9), are reported. The seven tryptamines with N—H indoles, (3)–(9), show very similar structures, with N—H...Cl hydrogen-bonding networks forming two-dimensional sheets in the crystals. These sheets are combinations of R 4 2(8) and R 4 2(18) rings, and C 2 1(4) and C 2 1(9) chains. Substitution at the indole N atom reduces the dimensionality of the hydrogen-bonding network, with compounds (1) and (2) demonstrating one-dimensional chains that are a combination of different rings and parallel chains.

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