Anionic ribose related species explored through PES experiments, DFT calculations, and through comparison with anionic fructose species

2017 ◽  
Vol 19 (42) ◽  
pp. 28950-28962 ◽  
Author(s):  
Zhen Zeng ◽  
Elliot R. Bernstein
Keyword(s):  
Dft Calculations ◽  
Related Species ◽  
Open Chain

Generation of (ribose-H)− is dependent on deposition substrates, while generation of two types of (ribose-H2O)− isomers (open chain) is not.

The contrarotational fluxionality of [3,3-(PMe2Ph)2-closo-3,1,2-PtC2B9H11] and related species

2015 ◽  
Vol 44 (20) ◽  
pp. 9620-9629 ◽  
Author(s):  
Robert D. Kennedy ◽  
John D. Kennedy
Keyword(s):  
Dft Calculations ◽  
Related Species ◽  
Nuclear Shielding

DFT calculations allied with experimental crystallographic and NMR results elucidate the energetics and the geometrical and 11B nuclear shielding changes in the contrarotational fluxionality of [3,3-(PMe2Ph)2-closo-3,1,2-PtC2B9H11] and confirm the incidence and identities of two stable rotational conformers.

scholarly journals Taking the next step toward inert Mn2+ complexes of open-chain ligands: the case of the rigid PhDTA ligand

2018 ◽  
Vol 42 (10) ◽  
pp. 8001-8011 ◽  
Author(s):  
Kristof Pota ◽  
Zoltán Garda ◽  
Ferenc Krisztián Kálmán ◽  
José Luis Barriada ◽  
David Esteban-Gómez ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electrochemical Properties ◽  
Dissociation Kinetics ◽  
Open Chain ◽  
Equilibrium Dissociation

Equilibrium, dissociation kinetics, relaxometric and electrochemical properties of the [Mn(PhDTA)]2− complex were investigated and the structure of the [Mn(PhDTA)]2− complex was studied by using DFT calculations.

scholarly journals Isoxazolium N-ylides and 1-oxa-5-azahexa-1,3,5-trienes on the way from isoxazoles to 2H-1,3-oxazines

2014 ◽  
Vol 10 ◽  
pp. 1896-1905 ◽  
Author(s):  
Alexander F Khlebnikov ◽  
Mikhail S Novikov ◽  
Yelizaveta G Gorbunova ◽  
Ekaterina E Galenko ◽  
Kirill I Mikhailov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Experimental Studies ◽  
Diazo Compounds ◽  
Stationary Points ◽  
Reaction Intermediates ◽  
Reaction Conditions ◽  
Open Chain ◽  
Isoxazole Ring ◽  
Diazo Esters ◽  
Probable Reaction

Theoretical and experimental studies of the reaction of isoxazoles with diazo compounds show that the formation of 2H-1,3-oxazines proceeds via the formation of (3Z)-1-oxa-5-azahexa-1,3,5-trienes which undergo a 6π-cyclization. The stationary points corresponding to the probable reaction intermediates, isoxazolium N-ylides, were located by DFT calculations at the B3LYP/6-31G(d) level only for derivatives without a substituent in position 3 of the isoxazole ring. These isoxazolium N-ylides are thermodynamically and kinetically very unstable. According to the calculations and experimental results 2H-1,3-oxazines are usually more thermodynamically stable than the corresponding open-chain isomers, (3Z)-1-oxa-5-azahexa-1,3,5-trienes. The exception are oxaazahexatrienes derived from 5-alkoxyisoxazoles, which are thermodynamically more stable than the corresponding 2H-1,3-oxazines. Therefore, the reaction of diazo esters with 5-alkoxyisoxazoles is a good approach to 1,4-di(alkoxycarbonyl)-2-azabuta-1,3-dienes. The reaction conditions for the preparation of aryl- and halogen-substituted 2H-1,3-oxazines and 1,4-di(alkoxycarbonyl)-2-azabuta-1,3-dienes from isoxazoles were investigated.

Anionic fructose-related conformational and positional isomers assigned through PES experiments and DFT calculations

2017 ◽  
Vol 19 (34) ◽  
pp. 23325-23344 ◽  
Author(s):  
Zhen Zeng ◽  
Elliot R. Bernstein
Keyword(s):  
Dft Calculations ◽  
Chain Structure ◽  
Positional Isomers ◽  
Open Chain ◽  
Conformational Isomers

Fructose− exists as an open chain structure with substrate dependent specific conformational isomers. (Fructose-H2O)− evidences two types of positional isomers.

Effects of oxygen level on metabolism and development of seedlings of Trapa natans and two ecologically related species

1992 ◽  
Vol 86 (1) ◽  
pp. 168-172 ◽  
Author(s):  
Faustino Menegus ◽  
Liliana Cattaruzza ◽  
Leonardo Scaglioni ◽  
Enzio Ragg
Keyword(s):  
Related Species ◽  
Oxygen Level ◽  
Trapa Natans

Oil from Livers of Sharks and Related Species

1904 ◽  
Vol 58 (1493supp) ◽  
pp. 23927-23928
Author(s):  
Charles H. Stevenson
Keyword(s):  
Related Species

Structure elucidation of a proton-deficient natural product using LR-HSQMBC supported by DFT calculations

Planta Medica ◽  
2015 ◽  
Vol 81 (11) ◽  
Author(s):  
J Saurí ◽  
STS Chan ◽  
AV Buevich ◽  
KR Gustafson ◽  
RT Williamson ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Natural Product ◽  
Structure Elucidation
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