Dinuclear Tricyclic Transition State Model for Carbonyl Addition of Organotitanium Reagents: DFT Study on the Activity and Enantioselectivity of BINOLate Titanium Catalysts

2018 ◽  
Vol 83 (15) ◽  
pp. 7825-7835
Author(s):  
Toshiro Harada
Keyword(s):  
Transition State ◽  
State Model ◽  
Dft Study ◽  
Titanium Catalysts ◽  
Carbonyl Addition

scholarly journals SN2 regioselectivity in the esterification of 5- and 7-membered azacycloalkane quaternary salts: a DFT study to reveal the transition state ring conformation prevailing over the ground state ring strain

2014 ◽  
Vol 12 (34) ◽  
pp. 6717-6724 ◽  
Author(s):  
Akihiro Kimura ◽  
Susumu Kawauchi ◽  
Takuya Yamamoto ◽  
Yasuyuki Tezuka
Keyword(s):  
Transition State ◽  
Ground State ◽  
Dft Study ◽  
Ring Conformation ◽  
Ring Strain ◽  
Quaternary Salts

SN2 regioselectivity in 5- and 7-membered azacycloalkanes quaternary salts is directed by the transition state ring conformation.

ChemInform Abstract: Transition-State Model for Subtilisin-Catalyzed Transesterifications of Secondary Alcohols.

ChemInform ◽  
2010 ◽  
Vol 30 (31) ◽  
pp. no-no
Author(s):  
Tadashi Ema ◽  
Ryoichi Okada ◽  
Minoru Fukumoto ◽  
Masahito Jittani ◽  
Mikiko Ishida ◽  
...  
Keyword(s):  
Transition State ◽  
State Model ◽  
Secondary Alcohols

Aprotic Conjugate Addition Reactions of Lithiated Allylic Sulfoxides With Acyclic Enones; a Breakdown of the trans-Decalyl Transition State

1989 ◽  
Vol 42 (10) ◽  
pp. 1785 ◽  
Author(s):  
RK Haynes ◽  
AG Katsifis ◽  
LM King ◽  
SC Vonwiller
Keyword(s):  
Transition State ◽  
Conjugate Addition ◽  
Vinyl Ketone ◽  
Methyl Vinyl Ketone ◽  
Mesityl Oxide ◽  
Addition Reactions ◽  
State Characteristic ◽  
Methyl Vinyl ◽  
Cyclic Enones ◽  
Carbonyl Addition

The reactions of lithiated 1-(t-butylsulfinyl)prop-2-ene, 1-(t-butylsulfinyl)-3-methylbut-2-ene, 1-(t-butylsulfinyl)but-2-ene, 1-(phenylsulfinyl)but-2-ene and 2-methyl-1-(phenylsu1finyl)prop- 2-ene with methyl vinyl ketone, mesityl oxide and crotonaldehyde give largely carbonyl addition products arising from reaction through C1 or C3 of the allyl system. In the case of methyl crotonate, conjugate addition through C3 is observed. The initially formed diastereomers of the C1 adducts, allylic sulfoxides, are configurationally unstable. Only the lithiated 1-(t-butylsulfinyl)-3-methylbut-2-ene undergoes conjugate addition with methyl vinyl ketone to give an (E)-vinyl sulfoxide whose formation may involve the trans-decalyl transition state characteristic of the reactions of lithiated allylic sulfoxides with cyclic enones.

scholarly journals A Two Transition State Model for Radical−Molecule Reactions:  Applications to Isomeric Branching in the OH−Isoprene Reaction

2007 ◽  
Vol 111 (25) ◽  
pp. 5582-5592 ◽  
Author(s):  
Erin E. Greenwald ◽  
Simon W. North ◽  
Yuri Georgievskii ◽  
Stephen J. Klippenstein
Keyword(s):  
Transition State ◽  
State Model

A Two Transition State Model for Radical−Molecule Reactions:  A Case Study of the Addition of OH to C2H4

2005 ◽  
Vol 109 (27) ◽  
pp. 6031-6044 ◽  
Author(s):  
Erin E. Greenwald ◽  
Simon W. North ◽  
Yuri Georgievskii ◽  
Stephen J. Klippenstein
Keyword(s):  
Transition State ◽  
State Model
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