Ab initio Study of Ultrafast Photochemical Ring-Opening Reaction of 1,3-Cyclohexadiene

2007 ◽  
Author(s):  
Takao Kobayashi ◽  
Motoyuki Shiga ◽  
Akinori Murakami ◽  
Shinichiro Nakamura ◽  
Theodore E. Simos ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ring Opening ◽  
Ab Initio Study ◽  
Ring Opening Reaction

Mechanism of the Chemoselective and Stereoselective Ring Opening of Oxathiaphospholanes:  An Ab Initio Study

1997 ◽  
Vol 62 (17) ◽  
pp. 5793-5800 ◽  
Author(s):  
Tadafumi Uchimaru ◽  
Wojciech J. Stec ◽  
Kazunari Taira
Keyword(s):  
Ab Initio ◽  
Ring Opening ◽  
Ab Initio Study

scholarly journals C-C and C-H bond cleavage reactions in acenaphthylene aromatic molecule, an ab-initio density functional theory study

2019 ◽  
Vol 10 (4) ◽  
pp. 403-408 ◽  
Author(s):  
Muthana Abduljabbar Shanshal ◽  
Qhatan Adnan Yusuf
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Ring Opening ◽  
Density Functional ◽  
Bond Cleavage ◽  
Dft Method ◽  
Functional Theory ◽  
Ring Opening Reaction ◽  
Reaction Energies ◽  
Cleavage Reactions

The ab-initio DFT method (B3LYP) is applied to the study of the C-C and C-H bond cleavage reactions in acenaphthylene molecule. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A sigmatropic H atom shift follows the transition state in some of these reactions, where the formation of a methylene -CH2,acetylenyl-, allenyl- or butadienyl moiety in the final product is possible. The calculated activation and reaction energies for the C-C ring opening are 164-236 and 52-193 kcal/mol, respectively. The calculated cleavage reaction energies for the C-H bonds are 117-122 kcal/mol and the activation energies are 147-164 kcal/mol.

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