Solid phase synthesis of novelα/β-tetrapeptides, electrospray ionization mass spectrometric evaluation of their metal cation complexation behavior, and conformational analysis using density functional theory (DFT)

2008 ◽  
Vol 21 (5) ◽  
pp. 349-358 ◽  
Author(s):  
Yamir Bandala ◽  
Judit Aviña ◽  
Tania González ◽  
Ignacio A. Rivero ◽  
Eusebio Juaristi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Solid Phase Synthesis ◽  
Solid Phase ◽  
Mass Spectrometric ◽  
Ionization Mass ◽  
Cation Complexation ◽  
Functional Theory ◽  
Phase Synthesis ◽  
Metal Cation Complexation

Synthesis and Electrospray Ionization Mass Spectrometric Evaluation of the Metal Cation Complexation Behavior of Cage-annulated Azacrown Ethers

Heterocycles ◽  
2004 ◽  
Vol 62 (1) ◽  
pp. 279 ◽  
Author(s):  
Alan P. Marchand ◽  
Zilin Huang ◽  
Huiguo Lai ◽  
Artie S. McKim ◽  
Jennifer S. Brodbelt ◽  
...  
Keyword(s):  
Electrospray Ionization ◽  
Metal Cation ◽  
Mass Spectrometric ◽  
Ionization Mass ◽  
Cation Complexation ◽  
Azacrown Ethers ◽  
Metal Cation Complexation

scholarly journals Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V4N4]+ and [V6N6]+

Inorganics ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 52
Author(s):  
He ◽  
Zhang ◽  
McGrady
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Mass Spectrometric ◽  
Bond Orders ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Density Functional Theory and Complete Active Space Self-Consistent Field (CASSCF) methodologies are used to explore the electronic structure of the cationic V–N clusters, [V4N4]+ and [V6N6]+, that have been identified in recent mass spectrometric experiments. Our calculations indicate that both clusters are based on cubane-like fragments of the rock-salt lattice. In the smaller [V4N4]+ cluster, the V–V bonding is delocalized over the tetrahedron, with net bond orders of 1/3 per V–V bond. In [V6N6]+, in contrast, the V–V bonding is strongly localized in the central V2N2 unit, which has a short V=V double bond. CASSCF calculations reveal that both localized and delocalized V–V bonds are highly multi-configurational.

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