Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

Quantum chemical and spectroscopic investigations of 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid

2016 ◽  
Vol 15 (05) ◽  
pp. 1650042 ◽  
Author(s):  
Sheeraz Ahmad Bhat ◽  
Shabbir Ahmad
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Close Agreement ◽  
Molecular Electrostatic Potential ◽  
Mean Square ◽  
Hydrogen Bonding Interactions ◽  
Homo Lumo ◽  
Ft Raman

The FTIR (4000–400[Formula: see text]cm[Formula: see text]) and the FT-Raman spectra (4000–50[Formula: see text]cm[Formula: see text]) of 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid are recorded and investigated. The spectra are interpreted using anharmonic frequency computations by VPT2, VSCF and PT2-VSCF methods within DFT/6-311G(d,p) framework. The root mean square (RMS) values indicate that VSCF computed frequencies are in close agreement with the observed frequencies. The combination and overtone bands are also identified in the FTIR spectrum. The intermolecular O-H[Formula: see text]O hydrogen bonding interactions are discussed in the dimer structure of the molecule. The magnitudes of the coupling between pair of modes are also computed. The electronic spectra in water and ethanol solvents are analyzed using TD-B3LYP/6-311[Formula: see text]G(d,p) level of theory. Molecular electrostatic potential (MEP) and HOMO-LUMO analysis are also performed.

A theoretical study of hydrogen-bonded complexes in solution: BSSE and decomposition of interaction energy

1994 ◽  
Vol 314 (1-2) ◽  
pp. 229-239 ◽  
Author(s):  
J.C. Contador ◽  
M.A. Aguilar ◽  
M.L. Sánchez ◽  
F.J.Olivares del Valle
Keyword(s):  
Interaction Energy ◽  
Theoretical Study ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals Studies of Hydrogen Bonding. Part XXXII. The Structure of Hydrogen-bonded Complexes between p-Fluorophenol and Various Nitriles.

1985 ◽  
Vol 39b ◽  
pp. 583-587 ◽  
Author(s):  
Åsmund Austerheim ◽  
Thor Gramstad ◽  
Christina Moberg ◽  
G. Doyle Daves, Jr. ◽  
Stefan C. T. Svensson ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals Studies of Hydrogen Bonding. Part XXXVI. Dipole Moments of Pyridines, Quinolines and Acridine, and of their Hydrogen-Bonded Complexes with Phenol.

1993 ◽  
Vol 47 ◽  
pp. 985-989 ◽  
Author(s):  
Thor Gramstad ◽  
Arne Haaland ◽  
Kjell-Gunnar Martinsen ◽  
Jürgen Vogt ◽  
Ingmar Grenthe ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Dipole Moments ◽  
Bonded Complexes ◽  
Hydrogen Bonded
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