Symmetric intramolecular proton transfers between oxygen atoms in anionic systems. An ab initio study

1990 ◽  
Vol 112 (10) ◽  
pp. 3868-3874 ◽  
Author(s):  
Enric Bosch ◽  
Jose M. Lluch ◽  
Juan Bertran
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Proton Transfers ◽  
Oxygen Atoms

scholarly journals Chemisorption enhancement of single carbon and oxygen atoms near the grain boundary on Fe surface: ab initio study

2019 ◽  
Vol 493 ◽  
pp. 1042-1047 ◽  
Author(s):  
I. Lobzenko ◽  
Y. Shiihara ◽  
A. Sakakibara ◽  
Y. Uchiyama ◽  
Y. Umeno ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Oxygen Atoms

An Ab initio study on the photophysics of tris(salicylideneaniline)

2018 ◽  
Vol 20 (39) ◽  
pp. 25164-25168 ◽  
Author(s):  
Cristina A. Barboza ◽  
Andrzej L. Sobolewski
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Fluorescence Spectrum ◽  
Ab Initio Study ◽  
Proton Transfers ◽  
Multiple Band ◽  
Band Fluorescence

Sequential excited-state proton transfers result in multiple band fluorescence spectrum.

Ab Initio Study of the Oxygen Effect on Magnetic Interactions within 3d Metal Nanowires on Vicinal Rh (553) Surface

2015 ◽  
Vol 233-234 ◽  
pp. 546-549
Author(s):  
Irina Kamynina ◽  
Dmitry Bazhanov ◽  
Julia Korobova
Keyword(s):  
Ab Initio ◽  
Magnetic Moments ◽  
Magnetic Interaction ◽  
Magnetic Interactions ◽  
Oxygen Effect ◽  
Metal Nanowires ◽  
Ab Initio Study ◽  
Metal Atoms ◽  
Magnetic States ◽  
Oxygen Atoms

We present ab initio study of the magnetic properties of monatomic 3d transition metal (Mn, Fe, Co, Ni) nanowires without and with oxygen atoms on vicinal Rh (553) surface. We considered different experimentally observed submonolayer quantities of oxygen atoms. It was found that monatomic 3d metal nanowires without oxygen are in magnetic states. Within oxidized metal nanowires oxygen atoms affect on the magnetic moments and magnetic interaction of metal atoms. This influence leads to reduced (in the case of Mn, Fe and Co atoms) or quenched (in the case of Ni atoms) magnetic moment for these metal atoms.

Understanding Homolytic Translocation Chemistry—An Ab Initio Study of Some 1,5-Transfers of Silyl, Germyl and Stannyl Groups of Synthetic Significance

2002 ◽  
Vol 55 (12) ◽  
pp. 753 ◽  
Author(s):  
Sunggak Kim ◽  
Sonia M. Horvat ◽  
Carl H. Schiesser
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Ab Initio Study ◽  
Energy Barriers ◽  
Oxygen Atoms

Ab initio molecular orbital and density functional calculations predict that 1,5-homolytic translocation reactions involving silyl, germyl and stannyl groups between two alkyl carbon atoms, between alkoxy oxygen atoms, and between alkyl and allylic carbon atoms proceed via concerted mechanisms involving frontside substitution at the higher heteroatom involved; CCSD(T)/DZP//B3LYP/DZP calculations predict energy barriers ranging from 69 to 114 kJ mol–1 depending on the system involved.

Ab initio study of proton transfers including effects of electron correlation

1983 ◽  
Vol 23 (2) ◽  
pp. 739-751 ◽  
Author(s):  
Steve Scheiner ◽  
Malgorzata M. Szcz??l?niak ◽  
Larry D. Bigham
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Ab Initio Study ◽  
Proton Transfers
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