Theoretical Study on the Size Dependence of Ground-State Proton Transfer in 1-Naphthol–Ammonia Clusters

2016 ◽  
Vol 120 (36) ◽  
pp. 7167-7174 ◽  
Author(s):  
Toshihiko Shimizu ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii
Keyword(s):  
Proton Transfer ◽  
Ground State ◽  
Size Dependence ◽  
Theoretical Study ◽  
Ammonia Clusters

A theoretical study on the size-dependence of ground-state proton transfer in phenol–ammonia clusters

2018 ◽  
Vol 20 (5) ◽  
pp. 3265-3276 ◽  
Author(s):  
Toshihiko Shimizu ◽  
Kenro Hashimoto ◽  
Masahiko Hada ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii
Keyword(s):  
Proton Transfer ◽  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical ◽  
Size Dependence ◽  
Spectroscopic Analysis ◽  
Theoretical Study ◽  
Critical Size ◽  
Ir Spectroscopic ◽  
Ammonia Clusters

Quantum chemical calculations indicate that the critical size of GSPT is n = 9, supporting the IR spectroscopic analysis.

Theoretical Study on the Size Dependence of Excited State Proton Transfer in 1-Naphthol–Ammonia Clusters

2014 ◽  
Vol 119 (6) ◽  
pp. 2415-2424 ◽  
Author(s):  
Toshihiko Shimizu ◽  
Shunpei Yoshikawa ◽  
Kenro Hashimoto ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Size Dependence ◽  
Theoretical Study ◽  
Excited State Proton Transfer ◽  
Ammonia Clusters

Proton-transfer reaction in the ground state of phenol–ammonia clusters: an experimental study

1999 ◽  
Vol 310 (1-2) ◽  
pp. 173-179 ◽  
Author(s):  
S Martrenchard-Barra ◽  
C Dedonder-Lardeux ◽  
C Jouvet ◽  
D Solgadi ◽  
M Vervloet ◽  
...  
Keyword(s):  
Experimental Study ◽  
Proton Transfer ◽  
Ground State ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Ammonia Clusters

DFT study of ground state proton transfer in 2-pyridone/2-hydroxypyridine–ammonia clusters

2005 ◽  
Vol 311 (3) ◽  
pp. 277-285 ◽  
Author(s):  
M. Esboui ◽  
M. Nsangou ◽  
N. Jaidane ◽  
Z. Ben Lakhdar
Keyword(s):  
Proton Transfer ◽  
Ground State ◽  
Dft Study ◽  
Ammonia Clusters

A theoretical study of adiabatic proton transfer to simple substituted allenes in their ground and excited states

1989 ◽  
Vol 67 (12) ◽  
pp. 2188-2195 ◽  
Author(s):  
Peter S. Martin ◽  
Keith Yates ◽  
Imre G. Csizmadia
Keyword(s):  
Proton Transfer ◽  
Experimental Evidence ◽  
Excited States ◽  
Ground State ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Graphical Representation ◽  
Proton Affinities ◽  
Critical Comparison ◽  
Theoretical Predictions

RHF-SCF 3-21G calculations are reported for the 1A′, 1,3A″, 12A′, and 1,32A″ states of simple substituted allenes YCHCCH2, where Y = CH3, H, F, Cl, CF3, and the 1A′ and 1,3A″ states of their Markovnikov (M) and anti-Markovnikov (aM) cations, CHYCHCH2+ and CHYCCH3+, respectively. Equilibrium electronic structures and the mechanism of adiabatic protonation are described qualitatively in terms of Lewis/resonance schematic representations. Calculated proton affinities (PA) suggest that relative to the ground state (1A′), the excited states 1,32A″ are of greatly enhanced basicity with respect to protonation at either regiocenter. A graphical representation of PA(M) versus PA(aM) leads to the following conclusions: (1) irrespective of both regiocenter (M/aM) and state (1A′/32A″/12A″), the PA's for YCHCCH2 decrease with respect to Y in the order CH3 > H > Cl > CF3; (2) the F-substituent gives a PA value greater than that for H- in the ground state, but less than that for H- in the two excited states; (3) for all substituents Y, including CF3, protonation of both 1A′ and 12A″ is predicted to be regioselective in the M direction; (4) regardless of Y, 32A″ exhibits no significant protonation regioselectivity. Critical comparison of these theoretical predictions is made with available experimental evidence. Keywords: proton transfer, excited states, photohydration, allenes.

scholarly journals A theoretical study of the intramolecular proton transfer and calculation of the nucleus independent chemical shift in juglone and some of its derivatives

2011 ◽  
Vol 76 (6) ◽  
pp. 879-890 ◽  
Author(s):  
E. Vessally ◽  
Ehsan Fereyduni ◽  
M. Kamaee ◽  
S. Moradi
Keyword(s):  
Chemical Shift ◽  
Proton Transfer ◽  
Dft Calculations ◽  
Gas Phase ◽  
Ground State ◽  
Theoretical Study ◽  
Intramolecular Proton Transfer ◽  
Gauge Transformations ◽  
Nucleus Independent Chemical Shift ◽  
Nuclear Independent Chemical Shift

In the present study, first, the intramolecular proton transfer (IPT) process of juglone and its derivatives were theoretically investigated in the gas phase and the effect of electron-withdrawing and electronreleasing substituents in different positions of the phenyl and benzoquinone rings of juglone on the IPT process was studied in which the geometries, energies and thermodynamic functions of the compounds were obtained using DFT calculations at the B3LYP/6-31+G(2d,p) level. Next, the influence of IPT on changing the aromaticity of the phenyl and benzoquinone rings was investigated. To determine the aromaticity of the rings, nuclear independent chemical shift (NICS) values were calculated for the ground state and transition state structures (GS1,TS,GS2) using the continues set of gauge transformations (CSGT) procedure at the B3LYP/6-311+G(2d,p) level.

Theoretical study of the homologous reactions of ground-state oxygen atoms with Br2 and BrCI molecules

1995 ◽  
Vol 92 ◽  
pp. 1214-1232 ◽  
Author(s):  
E Drougas ◽  
AM Kosmas
Keyword(s):  
Ground State ◽  
Theoretical Study ◽  
Oxygen Atoms
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