Assessing the Proton Affinities of N,N′-Diamidocarbenes

2013 ◽  
Vol 78 (20) ◽  
pp. 10452-10458 ◽  
Author(s):  
Mu Chen ◽  
Jonathan P. Moerdyk ◽  
Garrett A. Blake ◽  
Christopher W. Bielawski ◽  
Jeehiun K. Lee
Keyword(s):  
Proton Affinities

Geometry dependence of the proton affinities in the electronic ground, excited triplet and ionized doublet states of H2CO and H2COH+

1982 ◽  
Vol 89 (3-4) ◽  
pp. 235-245 ◽  
Author(s):  
Otto P. Strausz ◽  
Ede Kapuy ◽  
Cornelia Kozmutza ◽  
Michael A. Robb ◽  
Imre G. Csizmadia
Keyword(s):  
Proton Affinities ◽  
Excited Triplet ◽  
Geometry Dependence ◽  
Electronic Ground

Theoretical calculations of proton affinities in phenol

1995 ◽  
Vol 232 (5-6) ◽  
pp. 472-478 ◽  
Author(s):  
M. Eckert-Maksić ◽  
M. Klessinger ◽  
Z.B. Maksić
Keyword(s):  
Theoretical Calculations ◽  
Proton Affinities

scholarly journals A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands

2020 ◽  
Vol 44 (3) ◽  
pp. 932-941 ◽  
Author(s):  
Mihajlo Etinski ◽  
Ivana M. Stanković ◽  
Rakesh C. Puthenkalathil ◽  
Bernd Ensing
Keyword(s):  
Electrochemical Properties ◽  
Dft Study ◽  
Chalcogen Atom ◽  
Proton Affinities

The chalcogen atom substitution in the Fe2(bdt)(CO)6 complex results in higher and lower proton affinities of iron and chalcogen atoms, respectively.

Application of multireference linearized coupled-cluster theory to atomic and molecular systems

2018 ◽  
Vol 17 (02) ◽  
pp. 1850016 ◽  
Author(s):  
Jiang Yi ◽  
Feiwu Chen
Keyword(s):  
Ground State ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Vibration Frequencies ◽  
Electron Affinities ◽  
Proton Affinities ◽  
Coupled Cluster Theory ◽  
Molecular Systems ◽  
Ground State Energies ◽  
Second Order Perturbation Theory

Applications of the multireference linearized coupled-cluster single-doubles (MRLCCSD) to atomic and molecular systems have been carried out. MRLCCSD is exploited to calculate the ground-state energies of HF, H2O, NH3, CH4, N2, BF, and C2with basis sets, cc-pVDZ, cc-pVTZ and cc-pVQZ. The equilibrium bond lengths and vibration frequencies of HF, HCl, Li2, LiH, LiF, LiBr, BH, and AlF are computed with MRLCCSD and compared with the experimental data. The electron affinities of F and CH as well as the proton affinities of H2O and NH3are also calculated with MRLCCSD. These results are compared with the results produced with second-order perturbation theory, linearized coupled-cluster doubles (LCCD), coupled-cluster doubles (CCD), coupled-cluster singles and doubles (CCSD), CCSD with perturbative triples correction (CCSD(T)). It is shown that all results obtained with MRLCCSD are reliable and accurate.

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