scholarly journals Strongly Fluorescent Heterocyclic Molecule: Crystallography, 3D Hydrogen-Bonded, Fluorescence Study and QTAIM/TD-DFT/MESP Theoretical Analysis

2020 ◽  
Author(s):  
Ouahida Zeghouan ◽  
Seifeddine Sellami ◽  
Mohamed AbdEsselem Dems
Keyword(s):  
Theoretical Analysis ◽  
Fluorescence Study ◽  
Heterocyclic Molecule ◽  
Td Dft ◽  
Hydrogen Bonded

Theoretical analysis of anthracene and its carbonyl and carboxyl derivatives using DFT and TD-DFT

2009 ◽  
Vol 894 (1-3) ◽  
pp. 64-70 ◽  
Author(s):  
Diana Barraza-Jimenez ◽  
Alberto Flores-Hidalgo ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Theoretical Analysis ◽  
Td Dft

Theoretical analysis of nonconventional hydrogen-bonded structures in ion-molecule complexes

1991 ◽  
Vol 95 (3) ◽  
pp. 1213-1220 ◽  
Author(s):  
E. M. Evleth ◽  
Z. D. Hamou-Tahra ◽  
E. Kassab
Keyword(s):  
Theoretical Analysis ◽  
Ion Molecule Complexes ◽  
Hydrogen Bonded

Experimental and theoretical analysis of hydrogen bonded polar system of isobutanol and isobutyraldehyde

2007 ◽  
Vol 135 (1-3) ◽  
pp. 90-95 ◽  
Author(s):  
T. Vishwam ◽  
M. Chitra ◽  
V. Subramanian ◽  
V.R.K. Murthy
Keyword(s):  
Theoretical Analysis ◽  
Polar System ◽  
Hydrogen Bonded

Theoretical analysis based on X–H bonding strength and electronic properties in red- and blue-shifting hydrogen-bonded X–H⋯π complexes

2011 ◽  
Vol 13 (4) ◽  
pp. 1552-1559 ◽  
Author(s):  
Oscar Donoso-Tauda ◽  
Pablo Jaque ◽  
Juan C. Santos
Keyword(s):  
Theoretical Analysis ◽  
Electronic Properties ◽  
Bonding Strength ◽  
Hydrogen Bonded

TD-DFT, NBO analyses, electronic and NLO properties of hydrogen-bonded undecyloxy benzoic acid with suberic acid mesogen

2017 ◽  
Vol 650 (1) ◽  
pp. 65-79 ◽  
Author(s):  
P. Subhapriya ◽  
K. Sadasivam ◽  
P. Pachamuthu ◽  
V. Dhanapal ◽  
P. S. Vijayanand
Keyword(s):  
Benzoic Acid ◽  
Suberic Acid ◽  
Nlo Properties ◽  
Td Dft ◽  
Hydrogen Bonded

scholarly journals Controlled protonation of iron–molybdenum cofactor by nitrogenase: a structural and theoretical analysis

2001 ◽  
Vol 355 (3) ◽  
pp. 569-576 ◽  
Author(s):  
Marcus C. DURRANT
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Analysis ◽  
Proton Transfer ◽  
Water Channel ◽  
Molybdenum Cofactor ◽  
Functional Differences ◽  
Iron Molybdenum Cofactor ◽  
Transfer Channels ◽  
Protein Environment ◽  
Hydrogen Bonded

Qualitative molecular modelling has been used to identify possible routes for transfer of protons from the surface of the nitrogenase protein to the iron–molybdenum cofactor (FeMoco) and to substrates during catalysis. Three proton-transfer routes have been identified; a water-filled channel running from the protein exterior to the homocitrate ligand of FeMoco, and two hydrogen-bonded chains to specific FeMoco sulphur atoms. It is suggested that the water channel is used for multiple proton deliveries to the substrate, as well as in diffusion of products and substrates between FeMoco and the bulk solvent, whereas the two hydrogen-bonded chains each allow a single proton to be added to, and subsequently depart from, FeMoco during the catalytic cycle. Possible functional differences in the proton-transfer channels are discussed in terms of assessment of the protein environment and specific hydrogen-bonding effects. The implications of these observations are discussed in terms of the suppression of wasteful production of dihydrogen by nitrogenase and the Lowe–Thorneley scheme for dinitrogen reduction.

Dynamics of double proton transfer in the excited state of 7‐azaindole hydrogen bonded dimer. A time‐resolved fluorescence study

1975 ◽  
Vol 62 (6) ◽  
pp. 2499-2500 ◽  
Author(s):  
M. Ashraf El‐Bayoumi ◽  
Phaedon Avouris ◽  
William R. Ware
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Time Resolved Fluorescence ◽  
Fluorescence Study ◽  
Time Resolved ◽  
Double Proton Transfer ◽  
Hydrogen Bonded
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