scholarly journals Evaluation of OH···O Type Hydrogen Bond Energy in Native Cellulose by Quantum Chemical Calculations

2020 ◽  
Vol 69 (6) ◽  
pp. 459-464
Author(s):  
Takashi HOSOYA ◽  
Shigeyoshi SAKAKI
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemical Calculations ◽  
Bond Energy ◽  
Quantum Chemical ◽  
Hydrogen Bond Energy ◽  
Native Cellulose ◽  
Type Hydrogen Bond

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.

Relation between hydrogen bond energy and total surface energy of some hydrogen bonded liquids

2010 ◽  
Vol 83 (5-6) ◽  
pp. 197-200
Author(s):  
K. Srinivasa Manja ◽  
B. Krishnan ◽  
T. K. Nambinarayanan ◽  
A. Srinivasa Rao
Keyword(s):  
Hydrogen Bond ◽  
Surface Energy ◽  
Bond Energy ◽  
Total Surface Energy ◽  
Hydrogen Bond Energy ◽  
Hydrogen Bonded

Correlations of NHN hydrogen bond energy with geometry and1H NMR chemical shift difference of NH protons for aniline complexes

2019 ◽  
Vol 150 (11) ◽  
pp. 114305 ◽  
Author(s):  
E. Yu. Tupikina ◽  
M. Sigalov ◽  
I. G. Shenderovich ◽  
V. V. Mulloyarova ◽  
G. S. Denisov ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Chemical Shift ◽  
Bond Energy ◽  
Nmr Chemical Shift ◽  
Hydrogen Bond Energy ◽  
Chemical Shift Difference

Evaluating the Predictive Abilities of Protocols Based on Hydrogen-Bond Propensity, Molecular Complementarity, and Hydrogen-Bond Energy for Cocrystal Screening

2020 ◽  
Vol 20 (11) ◽  
pp. 7320-7327
Author(s):  
Nandini Sarkar ◽  
Nina C. Gonnella ◽  
Mariusz Krawiec ◽  
Dongyue Xin ◽  
Christer B. Aakeröy
Keyword(s):  
Hydrogen Bond ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Molecular Complementarity ◽  
Cocrystal Screening

Hydrogen bond energy and proton-donating ability of fluorinated alcohols

1980 ◽  
Vol 33 (3) ◽  
pp. 950-955 ◽  
Author(s):  
A. V. Iogansen ◽  
G. A. Kurkchi ◽  
V. M. Furman ◽  
V. P. Glazunov ◽  
S. E. Odinokov
Keyword(s):  
Hydrogen Bond ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Fluorinated Alcohols
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