Hydrogen Bond Vibrations of Substituted Phenols with Trimethylamine N-Oxide. Comparison of Quantum Chemical Calculations with Experimental Results

1995 ◽  
Vol 99 (32) ◽  
pp. 12158-12163 ◽  
Author(s):  
Arno Rabold ◽  
Georg Zundel
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Results ◽  
Substituted Phenols

Catalyst- and Solvent-Free Hydrophosphorylation of Ketones with Secondary Phosphine Oxides: Green Synthesis of Tertiary α-Hydroxyphosphine Oxides

Synthesis ◽  
2020 ◽  
Vol 52 (15) ◽  
pp. 2224-2232
Author(s):  
Boris A. Trofimov ◽  
Nina K. Gusarova ◽  
Nina I. Ivanova ◽  
Kseniya O. Khrapova ◽  
Pavel A. Volkov ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Green Chemistry ◽  
Green Synthesis ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Solvent Free ◽  
Secondary Phosphine ◽  
Phosphine Oxides ◽  
Intramolecular Hydrogen ◽  
Solvent Free Reaction

Tertiary α-hydroxyphosphine oxides have been synthesized via the catalyst- and solvent-free reaction between available secondary phosphine oxides and aliphatic, aromatic and heteroaromatic ketones at 20–62 °C in near to 96–98% yield. The developed method meets the requirements of green chemistry and the PASE (pot, atom, step economy) paradigm. According to quantum-chemical calculations at the B3LYP/6-311++G(d,p) level, the synthesized hydroxyphosphine oxides feature a weak (≈3 kcal·mol–1) O−H···O=P intramolecular hydrogen bond.

Weak intramolecular and intermolecular hydrogen bonding of benzyl alcohol, 2-phenylethanol and 2-phenylethylamine in the adsorption on graphitized thermal carbon black

2015 ◽  
Vol 17 (37) ◽  
pp. 24282-24293 ◽  
Author(s):  
V. V. Varfolomeeva ◽  
A. V. Terentev
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Carbon Black ◽  
Benzyl Alcohol ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Intermolecular Hydrogen Bonding ◽  
Weak Hydrogen Bond ◽  
Graphitized Thermal Carbon Black ◽  
Flexible Molecules

The present paper discusses the contemporary state of the studies of the weak hydrogen bond contribution to the adsorption of flexible molecules. We formulated the problems which can be solved today only using the NCI method and quantum chemical calculations.

scholarly journals Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG

2019 ◽  
Vol 123 (27) ◽  
pp. 5730-5741
Author(s):  
Daniel Beckett ◽  
Tarick J. El-Baba ◽  
Kevin Gilbert ◽  
David E. Clemmer ◽  
Krishnan Raghavachari
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemical Calculations ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Quantum Chemical ◽  
Hydrogen Bond Networks

Competitive tetrel bond and hydrogen bond in benzaldehyde-CO2: Characterization by rotational spectroscopy

2021 ◽  
Author(s):  
Hao Wang ◽  
Xiujuan Wang ◽  
Xiao Tian ◽  
Wanying Cheng ◽  
Yang Zheng ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Fourier Transform ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Microwave Spectroscopy ◽  
Rotational Spectroscopy ◽  
Rotational Spectrum ◽  
Pulsed Jet ◽  
Tetrel Bond ◽  
Fourier Transform Microwave Spectroscopy

The rotational spectrum of the 1:1 benzaldehyde-CO2 complex has been investigated by pulsed-jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. Two isomers, both characterized by one C···O tetrel...

scholarly journals Assignment of hydrogen-bond structure in a ligand-nucleobase complex inside duplex DNA: Combined use of quantum chemical calculations and 15N NMR experiments

2005 ◽  
Vol 49 (1) ◽  
pp. 255-256 ◽  
Author(s):  
Keitaro Yoshimoto ◽  
Seiichi Nishizawa ◽  
Hiroyuki Koshino ◽  
Yusuke Sato ◽  
Norio Teramae ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
15N Nmr ◽  
Duplex Dna ◽  
Combined Use

Oxime–Carboxyl Hydrogen Bonds: the Preferred Interaction Determining Crystal Packing of `Carboxyoximes'

1998 ◽  
Vol 54 (6) ◽  
pp. 866-871 ◽  
Author(s):  
J. K. Maurin
Keyword(s):  
Hydrogen Bond ◽  
Statistical Analysis ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Carboxylic Acids ◽  
Quantum Chemical Calculations ◽  
Pyruvic Acid ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Hydrogen Bond Interactions

The statistical analysis of hydrogen-bond interactions formed by oximes and carboxylic acids has been performed. Ab initio quantum-chemical calculations have been used to rationalize the observed preference for the oxime–carboxyl interaction compared with homologous binding (carboxyl–carboxyl and oxime–oxime). The crystal packing observed in the structure of pyruvic acid oxime (hydroxyiminopyruvic acid) has been explained as the consequence of a combination of the energetically optimal structure of the isolated molecule and the optimal interaction of monomers forming a dimer.

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