Reactions of Sterically Congested 1,5-Hexadienes:  Ab Initio and DFT Calculations on the Competition between Cope Rearrangements and Disrotatory Cyclobutene Ring-Opening Reactions of Bridgedsyn-Tricyclo[4.2.0.02,5]octa-3,7-dienes

2004 ◽  
Vol 69 (10) ◽  
pp. 3294-3301 ◽  
Author(s):  
Sabine Bethke ◽  
David A. Hrovat ◽  
Weston Thatcher Borden ◽  
Rolf Gleiter
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Ring Opening ◽  
Ring Opening Reactions ◽  
Cope Rearrangements ◽  
Ab Initio And Dft

Ab initio and DFT investigations on the stereochemistry of ring opening of episulfides

2006 ◽  
Vol 763 (1-3) ◽  
pp. 1-5 ◽  
Author(s):  
Anbarasan Kalaiselvan ◽  
Ponnambalam Venuvanalingam
Keyword(s):  
Ab Initio ◽  
Ring Opening ◽  
Ab Initio And Dft

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

2007 ◽  
Vol 692 (5) ◽  
pp. 1161-1167 ◽  
Author(s):  
Derek A. Wann ◽  
Sarah L. Hinchley ◽  
Heather E. Robertson ◽  
Matthew D. Francis ◽  
John F. Nixon ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Electron Diffraction ◽  
Ab Initio And Dft

Heats of formation of cyano derivatives from ab initio and DFT calculations

2010 ◽  
Vol 955 (1-3) ◽  
pp. 42-46 ◽  
Author(s):  
Yubo Li ◽  
Wenfeng Zhou ◽  
Jiaheng Zhang ◽  
Runhua Lu ◽  
Haixiang Gao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio And Dft
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