Ab initio computational study of methano- and ethano-bridged derivatives of oxyallyl

1990 ◽  
Vol 112 (8) ◽  
pp. 2868-2875 ◽  
Author(s):  
Andrew S. Ichimura ◽  
Paul M. Lahti ◽  
Albert R. Matlin
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Derivatives Of

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Ab Initio Computational Study of the Allenyl Cope Rearrangement ofsyn-7-Allenylnorbornene

1999 ◽  
Vol 121 (51) ◽  
pp. 12029-12034 ◽  
Author(s):  
James A. Duncan ◽  
Joseph K. Azar ◽  
J. Callan Beathe ◽  
Scott R. Kennedy ◽  
Carolyn M. Wulf
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Cope Rearrangement

Ab initio computational study of 1-methyl-4-silatranone and attempts at its conventional synthesis

2016 ◽  
Vol 28 (2) ◽  
pp. 327-331 ◽  
Author(s):  
Jessica P. Morgan ◽  
Holly M. Weaver-Guevara ◽  
Ryan W. Fitzgerald ◽  
Azaline Dunlap-Smith ◽  
Arthur Greenberg
Keyword(s):  
Ab Initio ◽  
Computational Study

Syntheses, geometry optimization, and electronic structure of N-and C-substituted benzonaphthyridines

2006 ◽  
Vol 60 (1) ◽  
Author(s):  
M. Deska ◽  
W. Śliwa
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
13C Nmr ◽  
Effective Charge ◽  
Nmr Spectra ◽  
Geometry Optimization ◽  
13C Nmr Spectra ◽  
Derivatives Of ◽  
Hydroxyethyl Group

AbstractSynthesis of N-and C-substituted derivatives of benzo[h][1,6]naphthyridine, bearing 2-hydroxyethyl group has been made by quaternization reaction and by condensation of corresponding methylbenzonaphthyridines with formaldehyde. For six derivatives of isomeric benzo[c][1,5]-, benzo[h][1,6]-, and benzo[f][1,7]naphthyridines the 13C NMR spectra are discussed.For ten compounds the geometry was optimized with the AM1 and, in one case also with the ab initio 6–31G method; their effective charge values have also been calculated.

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