Theoretical Study of Intramolecular Hydrogen Transfer in Thioformohydroxamic Acid and Its Aceto and Fluoro-Substituted Derivatives

2000 ◽  
Vol 104 (37) ◽  
pp. 8551-8557 ◽  
Author(s):  
Szu-Jen Yen ◽  
Jia-Jen Ho
Keyword(s):  
Hydrogen Transfer ◽  
Theoretical Study ◽  
Intramolecular Hydrogen

Theoretical study on intramolecular hydrogen transfer of 1-methylbutyl peroxide radical

2013 ◽  
Vol 53 (6) ◽  
pp. 431-437 ◽  
Author(s):  
Min Li ◽  
Li-Feng Xie ◽  
Xue-Hai Ju ◽  
Feng-Qi Zhao
Keyword(s):  
Hydrogen Transfer ◽  
Theoretical Study ◽  
Peroxide Radical ◽  
Intramolecular Hydrogen

Theoretical study on intramolecular hydrogen transfer involving amino-substituted perylenequinone

2000 ◽  
Vol 47 (3) ◽  
pp. 277-284 ◽  
Author(s):  
Wei Liu ◽  
Hong-Yu Zhang ◽  
De-Zhan Chen ◽  
Zhi-Yi Zhang ◽  
Man-Hua Zhang
Keyword(s):  
Hydrogen Transfer ◽  
Theoretical Study ◽  
Intramolecular Hydrogen

Theoretical study on the feasibility of intramolecular hydrogen transfer reaction of 5-hydroxymethylfurfural

2021 ◽  
Vol 513 ◽  
pp. 111822
Author(s):  
Wenjing Dong ◽  
Jingde Li ◽  
Chengkuan Shi ◽  
Dongsheng Zhang ◽  
Yanji Wang
Keyword(s):  
Hydrogen Transfer ◽  
Transfer Reaction ◽  
Theoretical Study ◽  
Hydrogen Transfer Reaction ◽  
Intramolecular Hydrogen

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

10.1002/jcc.2 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1804-1819 ◽  
Author(s):  
Attila Kov�cs ◽  
Istv�n Kolossv�ry ◽  
G�bor I. Csonka ◽  
Istv�n Hargittai
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Molecular Geometry ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen

Through-Space Transmission of 19F-13C Coupling Via an Intermediate Bond. An Experimental and Theoretical Study

1987 ◽  
Vol 40 (12) ◽  
pp. 1923 ◽  
Author(s):  
ID Rae ◽  
ID Rae ◽  
A Staffa ◽  
A Staffa ◽  
AC Diz ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Lone Pair ◽  
Electron Excitation ◽  
Carbonyl Groups ◽  
Polarization Propagator ◽  
Close Proximity ◽  
Fermi Contact ◽  
Intramolecular Hydrogen ◽  
Intermediate Bond ◽  
Insight Into

In order to obtain a deeper insight into the title effect, several compounds with an F atom very close to a C-H of a nearby functional group were synthesized and the relevant couplings measured. The most conspicuous case was that of 8-fluoro-2-hydroxynaphthalene-1-carbaldehyde where a close proximity between the F and H atoms is the result of fluorine-oxygen repulsion and the formation of an intramolecular hydrogen bond between the hydroxyl and carbonyl groups. The experimental four-bond J(F,CHO) coupling is 26.2 Hz. A compound very similar to this one, but without the OH group, was chosen on which to perform a polarization propagator analysis of the through-space (TS) coupling pathways, at the RPA-INDO level. The expression for the TS coupling in terms of the projected polarization propagator and perturbators was numerically analysed. It is found that this coupling is completely dominated by a TS component of the Fermi contact (FC) term, the main features of which are: ( i ) It decays exponentially with the F-H distance; (ii) Its main contribution comes from an electron excitation involving the F lone-pair, the C-H bond of the CHO moiety and its corresponding antibonding orbital;(iii) The π-type lone-pair does not contribute to the TS coupling pathway of the FC term.

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