Ion−Molecule Chemistry of BF3in Clusters:  Mass Spectrometric and ab Initio Computational Study of BnF3n-1+

1998 ◽  
Vol 102 (43) ◽  
pp. 8305-8311 ◽  
Author(s):  
David A. Hales ◽  
Pamela A. Haile ◽  
Michael P. Barker ◽  
Heather L. Hunt
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Mass Spectrometric

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

Combined Mass Spectrometric and ab Initio Study of the Point Contacts between 9-Methyladenine and the Amide Group

2000 ◽  
Vol 104 (39) ◽  
pp. 8965-8971 ◽  
Author(s):  
I. Galetich ◽  
S. G. Stepanian ◽  
V. Shelkovsky ◽  
M. Kosevich ◽  
Yu. P. Blagoi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Mass Spectrometric ◽  
Amide Group ◽  
Ab Initio Study ◽  
Point Contacts

An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

2003 ◽  
Vol 81 (1) ◽  
pp. 14-30 ◽  
Author(s):  
Cory C Pye ◽  
James D Xidos ◽  
D Jean Burnell ◽  
Raymond A Poirier
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Computational Study ◽  
Vibrational Frequencies ◽  
Ab Initio Study ◽  
Group 14

A computational study of 5-substituted cyclopentadienes is presented. The substituents considered are the group 14–17 elements of the second through fifth periods, saturated by hydrogens as needed to fulfill normal valence requirements. The conformational characteristics are examined and rationalized using bond–antibond interactions and steric arguments. Trends in vibrational frequencies are discussed and compared with experiment where possible.Key words:cyclopentadiene, ab initio, spectra.

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