Hyperthermal Reactions of O(3P) with Alkanes:  Observations of Novel Reaction Pathways in Crossed-Beams and Theoretical Studies

2003 ◽  
Vol 107 (23) ◽  
pp. 4583-4587 ◽  
Author(s):  
Donna J. Garton ◽  
Timothy K. Minton ◽  
Diego Troya ◽  
Ronald Pascual ◽  
George C. Schatz
Keyword(s):  
Reaction Pathways ◽  
Theoretical Studies ◽  
Crossed Beams

Theoretical Study of Ethylene Addition to O=W(=CH2)(CH3)2

2007 ◽  
Vol 62 (3) ◽  
pp. 367-372 ◽  
Author(s):  
Robin Haunschild ◽  
Gernot Frenking
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Activation Barrier ◽  
Reaction Pathways ◽  
Theoretical Studies ◽  
Stable Isomer ◽  
Functional Theory ◽  
B3lyp Level ◽  
Rhenium Compound ◽  
Favorable Reaction

Quantum chemical calculations using density functional theory at the B3LYP level of theory were carried out to investigate the reaction pathways for the addition of ethylene to WO(CH3)2(CH2) (W1). The results are compared to those of previous theoretical studies of the ethylene addition to OsO3(CH2) (Os1) and ReO2(CH3)(CH2) (Re1). The theoretically predicted reactions pathways exhibit significant differences. The energetically most favourable reaction of the tungsten system W1 is the [2+2]W,C addition across theW=C double bond yielding the metallacyclobutane W3a which then rearranges to the slightly more stable isomer W3b. The [2+2]Re,C addition of the rhenium compound yielding the metallacyclobutane Re3a has the lowest activation barrier for the ethylene addition to the rhenium system, but the reaction is endothermic while the exothermic formation of the more stable isomer Re3b has a much higher activation barrier. The [3+2]C,O addition Os1+C2H4→Os2 is the thermodynamically most favorable reaction of the osmium compound.

THEORETICAL STUDIES ON THE REACTION MECHANISM OF HNCS WITH CH2CH RADICAL

2007 ◽  
Vol 06 (01) ◽  
pp. 1-12 ◽  
Author(s):  
JIAN-HUA XU ◽  
LAI-CAI LI ◽  
YAN ZHENG ◽  
JUN-LING LIU ◽  
XIN WANG
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Main Product ◽  
Reaction Pathways ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Ch Radical

The reaction mechanisms of HNCS with CH 2 CH radical have been investigated by density functional theory (DFT). The geometries and harmonic frequencies of the reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311++G(d,p) level. The results show that the reaction is very complicated. Nine possible reaction pathways were identified. The results show that the most feasible reaction channel is the hydrogen-transfer pathway CH 2 CH + HNCS → IMA1 → TSA1 → CH 2 CHH + NCS . The pathway VIC C-S addition channel ( CH 2 CH + HNCS → TSD5 → IMD4 → TSD9 → CH 2 CHS + CNH ) can also occur easily. Ethene and radical NCS is the main product of the studied reaction, and product P8 ( CH 2 CHS and CNH ) may also be observed. Compared with our previous study on the reaction HNCS + CH 2 CH , the present reaction is easier to proceed.

Theoretical studies on model reaction pathways of prostaglandin H2 isomerization to prostaglandin D2/E2

2010 ◽  
Vol 128 (2) ◽  
pp. 191-206 ◽  
Author(s):  
Naoto Yamaguchi ◽  
Tatsuya Naiki ◽  
Takamitsu Kohzuma ◽  
Toshikazu Takada ◽  
Fumihiko Sakata ◽  
...  
Keyword(s):  
Model Reaction ◽  
Reaction Pathways ◽  
Prostaglandin D2 ◽  
Theoretical Studies

scholarly journals 1P101 Theoretical studies on model reaction pathways of prostaglandin D_2 synthase

2005 ◽  
Vol 45 (supplement) ◽  
pp. S57
Author(s):  
N. Yamaguchi ◽  
S. Mori ◽  
T. Kohzuma ◽  
T. Takada ◽  
F. Sakata
Keyword(s):  
Model Reaction ◽  
Reaction Pathways ◽  
Theoretical Studies

Theoretical Studies on Reaction Pathways of Samarium(II) Carbenoid-Promoteded Cyclopropanation Reaction of Ethylene

2006 ◽  
Vol 19 (1) ◽  
pp. 69-75 ◽  
Author(s):  
Zhi-yuan Geng ◽  
Xing-hui Zhang ◽  
Yong-cheng Wang ◽  
Ran Fang ◽  
Li-guo Gao ◽  
...  
Keyword(s):  
Reaction Pathways ◽  
Theoretical Studies

Crossed beams and theoretical studies of the O(3P)+CH4→H+OCH3 reaction excitation function

2004 ◽  
Vol 120 (2) ◽  
pp. 731-739 ◽  
Author(s):  
Diego Troya ◽  
George C. Schatz ◽  
Donna J. Garton ◽  
Amy L. Brunsvold ◽  
Timothy K. Minton
Keyword(s):  
Excitation Function ◽  
Theoretical Studies ◽  
Crossed Beams

scholarly journals Crossed-Beams and Theoretical Studies of Hyperthermal Reactions of O(3P) with HCl†

2010 ◽  
Vol 114 (14) ◽  
pp. 4905-4916 ◽  
Author(s):  
Jianming Zhang ◽  
Amy L. Brunsvold ◽  
Hari P. Upadhyaya ◽  
Timothy K. Minton ◽  
Jon P. Camden ◽  
...  
Keyword(s):  
Theoretical Studies ◽  
Crossed Beams

Observation of H displacement and H2 elimination channels in the reaction of O(3P) with 1-butene from crossed beams and theoretical studies

2017 ◽  
Vol 683 ◽  
pp. 105-111 ◽  
Author(s):  
Adriana Caracciolo ◽  
Gianmarco Vanuzzo ◽  
Nadia Balucani ◽  
Domenico Stranges ◽  
Carlo Cavallotti ◽  
...  
Keyword(s):  
Theoretical Studies ◽  
Crossed Beams ◽  
H2 Elimination
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