A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters

2018 ◽  
Vol 40 (1) ◽  
pp. 172-180 ◽  
Author(s):  
Yukio Kawashima ◽  
Keisuke Sawada ◽  
Takahito Nakajima ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Acetic Acid ◽  
Phosphoric Acid ◽  
Path Integral ◽  
Intermolecular Hydrogen Bond ◽  
Acid Anion ◽  
Arsenic Acid ◽  
Anion Clusters

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

scholarly journals New Insights Into the Structure of Hydroxylated and Alkylated Glycols: A Comparative X-ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane

2020 ◽  
Author(s):  
Lorenzo Gontrani ◽  
Pietro Tagliatesta ◽  
Antonio Agresti ◽  
Sara Pescetelli ◽  
Marilena Carbone
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Room Temperature ◽  
Intermolecular Hydrogen Bond ◽  
Hydroxyl Groups ◽  
Gauche Conformation ◽  
X Ray ◽  
Hydrogen Bond Interactions ◽  
Diffraction Patterns ◽  
Intramolecular Hydrogen

In this study, we report a detailed experimental and theoretical investigation of three glycols, namely ethane-1,2-diol, 2-methoxyethan-1-ol and 1,2-dimethoxy ethane. For the first time, the X-Ray spectra of the latter two liquids was measured at room temperature, and they were compared with the newly measured spectrum of ethane-1,2-diol. The experimental diffraction patterns were interpreted very satisfactorily with molecular dynamics calculations, and suggest that in liquid ethane-1,2-diol most molecules are found in gauche conformation, with intramolecular hydrogen bond between the two hydroxyl groups. Intramolecular H-bonds are established in the mono-alkylated diol, but the interaction is weaker. The EDXD study also evidences strong intermolecular hydrogen-bond interactions, with short O···O correlations in both systems, while longer methyl-methyl interactions are found in 1,2-dimethoxy ethane. X-Ray studies are complemented by micro Raman investigations at room temperature and at 80°C, that confirm the conformational analysis predicted by X-Ray experiments and simulations.

scholarly journals Theoretical insight to intermolecular hydrogen bond interactions between methyl N-(2-pyridyl) carbamate and acetic acid: substituent effects, cooperativity and energy decomposition analysis

2019 ◽  
Vol 51 (2) ◽  
pp. 224-233
Author(s):  
S. M. Chalanchi ◽  
A. Ebrahimi ◽  
A. Nowroozi
Keyword(s):  
Hydrogen Bond ◽  
Acetic Acid ◽  
Active Sites ◽  
Intermolecular Hydrogen Bond ◽  
Substituent Effects ◽  
Proton Acceptor ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Energy Decomposition

In the present work, the hydrogen bond (HB) interactions between substituted syn and anti rotamers of methyl N-(2-pyridyl) carbamate and acetic acid were investigated using quantum mechanical (QM) calculations. The rotamers have two typical active sites to form hydrogen bonds with acetic acid, such that four stable complexes are found on the potential energy surface. The complexes in which the oxygen atom of carbamate acts as proton acceptor are stabilized by EWSs and are destabilized by EDSs. The trend in the effects of substituents is reversed in the other two complexes, in which the nitrogen atom of ring is involved in the interaction. According to energy data, the substituent effects on the interaction energy can be expressed by Hammett constants. The natural resonance theory (NRT) model was used to investigate the charge distribution on the carbamate group and to discuss the interaction energies. The individual HB energies were estimated to evaluate their cooperative contributions on the interaction energies of the complexes. In addition, the localized molecular orbital energy decomposition analyses (LMO-EDA) demonstrate that the electrostatic interactions are the most important stabilizing components of interactions.

scholarly journals Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system

2007 ◽  
Vol 127 (6) ◽  
pp. 064304 ◽  
Author(s):  
Piotr Durlak ◽  
Carole A. Morrison ◽  
Derek S. Middlemiss ◽  
Zdzislaw Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Path Integral ◽  
Chloroacetic Acid
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