Assessment of Density Functional Theory in Studying on the Transition States of A Diiron-mediated N--N Bond Cleavage Reaction

The transition states for the H 2 NO decomposition and rearrangements mechanisms have been explored by the CBS-Q method or by density functional theory. Six transition states were located on the potential energy surface, which were explored with the Quadratic Complete Basis Set (CBS-Q) and Becke's one-parameter density functional hybrid methods. Interesting deviations between the CBS-Q results and the B1LYP density functional theory lead us to believe that further study into this system is necessary. In the efforts to further assess the stabilities of the transition states, bond order calculations were performed to measure the strength of the bonds in the transition state.

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Density functional theory and MP2 calculations of the transition states and reaction paths on coupling reaction of methane through plasma

Chinese Journal of Chemistry ◽

10.1002/cjoc.20040220507 ◽

2010 ◽

Vol 22 (5) ◽

pp. 430-433 ◽

Cited By ~ 2

Author(s):

En-Cui Yang ◽

Xiao-Jun Zhao ◽

Peng Tian ◽

Jin-Ku Hao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Transition States ◽

Coupling Reaction ◽

Reaction Paths ◽

Functional Theory ◽

Mp2 Calculations

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Density Functional Theory Calculations on Oxidative CC Bond Cleavage and NO Bond Formation of [RuII(bpy)2(diamine)]2+via Reactive Ruthenium Imide Intermediates

Chemistry - A European Journal ◽

10.1002/chem.201402517 ◽

2014 ◽

Vol 20 (46) ◽

pp. 15122-15130 ◽

Cited By ~ 3

Author(s):

Xiangguo Guan ◽

Siu-Man Law ◽

Chun-Wai Tse ◽

Jie-Sheng Huang ◽

Chi-Ming Che

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Cleavage ◽

Bond Formation ◽

Density Functional Theory Calculations ◽

Functional Theory

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Addition of Chiral Allenylzinc Reagent to Acetaldehyde: Diastereotopic Cyclic Transition States with a Tetrahedral Zinc Atom Located by ab Initio and Density Functional Theory

Organometallics ◽

10.1021/om030220w ◽

2003 ◽

Vol 22 (15) ◽

pp. 3158-3163 ◽

Cited By ~ 14

Author(s):

Benjamin W. Gung ◽

Xiaowen Xue ◽

Nina Knatz ◽

James A. Marshall

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Transition States ◽

Zinc Atom ◽

Functional Theory ◽

Cyclic Transition

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Studies on the Trapping and Detrapping Transition States of Atomic Hydrogen in Octasilsesquioxane Using the Density Functional Theory B3LYP Method

The Journal of Physical Chemistry A ◽

10.1021/jp0015269 ◽

2000 ◽

Vol 104 (46) ◽

pp. 10868-10872 ◽

Cited By ~ 15

Author(s):

Michiko Mattori ◽

Koichi Mogi ◽

Yoshiko Sakai ◽

Toshiyuki Isobe

Keyword(s):

Density Functional Theory ◽

Atomic Hydrogen ◽

Density Functional ◽

Transition States ◽

Functional Theory ◽

B3lyp Method ◽

The Density Functional Theory

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A Model Study of the Enzyme-Catalyzed Cytosine Methylation Using ab Initio Quantum Mechanical and Density Functional Theory Calculations: pKaof the Cytosine N3 in the Intermediates and Transition States of the Reaction

Journal of the American Chemical Society ◽

10.1021/ja981405a ◽

1998 ◽

Vol 120 (49) ◽

pp. 12895-12902 ◽

Cited By ~ 31

Author(s):

Mikael Peräkylä

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Cytosine Methylation ◽

Transition States ◽

Density Functional Theory Calculations ◽

Quantum Mechanical ◽

Functional Theory ◽

Model Study

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Mechanistic insight into Cu/Ag-cocatalyzed C–H activation of arenes with oxygen as the terminal oxidant

RSC Advances ◽

10.1039/c6ra04411e ◽

2016 ◽

Vol 6 (42) ◽

pp. 35855-35858 ◽

Cited By ~ 5

Author(s):

Gui-Yu Ruan ◽

Zheng-Hang Qi ◽

Ye Zhang ◽

Wei Liu ◽

Yong Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Transition States ◽

Functional Theory ◽

Mechanistic Insight ◽

Insight Into

The possible transition states of C–H activation on the dehydrogenate coupling of arenes with alcohols employing Ag(i) additives were investigated using B3LYP density functional theory.

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