scholarly journals A kinetic and thermochemical database for organic sulfur and oxygen compounds

2015 ◽  
Vol 17 (20) ◽  
pp. 13625-13639 ◽  
Author(s):  
Caleb A. Class ◽  
Jorge Aguilera-Iparraguirre ◽  
William H. Green
Keyword(s):  
Potential Energy ◽  
Reaction Kinetics ◽  
Potential Energy Surfaces ◽  
Organic Sulfur ◽  
Energy Surfaces

Potential energy surfaces and reaction kinetics were calculated for reactions involving sulfur and oxygen, which are potentially relevant in combustion and desulfurization chemistry.

Theoretical studies on the reaction kinetics of methyl crotonate with hydroxyl radical

2018 ◽  
Vol 2 (2) ◽  
pp. 392-402 ◽  
Author(s):  
Xueyao Zhou ◽  
Yitong Zhai ◽  
Lili Ye ◽  
Lidong Zhang
Keyword(s):  
Potential Energy ◽  
Hydroxyl Radical ◽  
Reaction Kinetics ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Energy Surfaces ◽  
Kinetics Of

The potential energy surfaces (PES) for the reactions of methyl crotonate (MC) with hydroxyl radical, including H-abstraction and OH-addition, were explored by the QCISD(T)/CBS//M062x/6-311++G(d,p) and CBS-QB3 methods, respectively.

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

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