Intramolecular O—H⋯S hydrogen bonding in threefold symmetry: Line broadening dynamics from ultrafast 2DIR-spectroscopy and ab initio calculations

2021 ◽  
Vol 154 (13) ◽  
pp. 134305
Author(s):  
Paul Brünker ◽  
Luis I. Domenianni ◽  
Nico Fleck ◽  
Jörg Lindner ◽  
Olav Schiemann ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Line Broadening ◽  
Symmetry Line ◽  
Threefold Symmetry ◽  
2Dir Spectroscopy

N-Heterocyclic Carbenes and Parent Cations: Acidity, Nucleophilicity, Stability, and Hydrogen Bonding-Electrochemical Study and Ab Initio Calculations

2016 ◽  
Vol 3 (7) ◽  
pp. 1133-1141 ◽  
Author(s):  
Marta Feroci ◽  
Isabella Chiarotto ◽  
Francesca D'Anna ◽  
Fabrizio Gala ◽  
Renato Noto ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heterocyclic Carbenes ◽  
Electrochemical Study

scholarly journals Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements

ChemistryOpen ◽  
2014 ◽  
Vol 4 (2) ◽  
pp. 161-168 ◽  
Author(s):  
Enzo Cadoni ◽  
Giulio Ferino ◽  
Patrizia Pitzanti ◽  
Francesco Secci ◽  
Claudia Fattuoni ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray

Crystal Structure of and ab initio Calculations on [(C6H5)(CH3)CH-NH]- P(O)(p-OC6H4CH3)2, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives

2005 ◽  
Vol 60 (1) ◽  
pp. 67-74 ◽  
Author(s):  
Khodayar Gholivand ◽  
Zahra Shariatinia ◽  
Mehrdad Pourayoubi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Characterization ◽  
Crystalline Lattice ◽  
Independent Molecule ◽  
Nmr Data ◽  
Independent Molecules

Some new N-benzyl phosphoramidic acid (4-methylphenyl)ester derivatives were synthesized and characterized by 1H, 13C, 31P NMR and IR spectroscopy and elemental analysis. The structure of [(C6H5)(CH3)CH-NH]P(O)(p-OC6H4CH3)2 (2) was investigated. This compound exists in polymeric zigzag chains in the crystalline lattice produced by hydrogen bonding built from two alternating independent molecules. NMR data indicate two diastereotopic p-cresol groups as confirmed by Xray crystallography. Ab initio calculations were performed on the geometry of compound 2 at the UHF/6-311G** and B3LYP/6-311G** levels. The optimized structure of each independent molecule contains two different p-cresol groups, in agreement with the experimental results.

Ab Initio Calculations of Supramolecular Recognition Modes. Cyclic versus Noncyclic Hydrogen Bonding in the Formic Acid/Formamide System

1994 ◽  
Vol 98 (26) ◽  
pp. 6459-6467 ◽  
Author(s):  
Thomas Neuheuser ◽  
Bernd A. Hess ◽  
Christiane Reutel ◽  
Edwin Weber
Keyword(s):  
Hydrogen Bonding ◽  
Formic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio

Accurate ab initio calculations of O–H⋯O and O–H⋯−O proton chemical shifts: towards elucidation of the nature of the hydrogen bond and prediction of hydrogen bond distances

2015 ◽  
Vol 13 (33) ◽  
pp. 8852-8868 ◽  
Author(s):  
Michael G. Siskos ◽  
Andreas G. Tzakos ◽  
Ioannis P. Gerothanassis
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Bond Lengths ◽  
Sensitive Measure ◽  
Proton Chemical Shifts

Ab initio calculations of O–H⋯O and O–H⋯−O 1H chemical shifts provide accurate electronic description of hydrogen bonding and sensitive measure of hydrogen bond lengths.

On the search for C–H–O hydrogen bonding in aqueous acetic acid: Combined high-pressure infrared spectroscopy and ab initio calculations study

2002 ◽  
Vol 117 (8) ◽  
pp. 3799-3803 ◽  
Author(s):  
Hai-Chou Chang ◽  
Jyh-Chiang Jiang ◽  
Ming-Shan Lin ◽  
Hsiang-En Kao ◽  
Chun-Min Feng ◽  
...  
Keyword(s):  
High Pressure ◽  
Hydrogen Bonding ◽  
Acetic Acid ◽  
Infrared Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Aqueous Acetic Acid

Hydrogen Bonding between Phenols and Fatty Acid Esters: 1H NMR Study and ab Initio Calculations

2002 ◽  
Vol 4 (14) ◽  
pp. 2425-2428 ◽  
Author(s):  
Grzegorz Litwinienko ◽  
Elzbieta Megiel ◽  
Marcin Wojnicz
Keyword(s):  
Hydrogen Bonding ◽  
Fatty Acid ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
1H Nmr ◽  
Fatty Acid Esters ◽  
Nmr Study ◽  
Acid Esters
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