Reaction Kinetics, Product Branching, and Potential Energy Surfaces of 1O2-Induced 9-Methylguanine–Lysine Cross-Linking: A Combined Mass Spectrometry, Spectroscopy, and Computational Study

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

Download Full-text

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

Sustainable Energy & Fuels ◽

10.1039/c7se00426e ◽

2018 ◽

Vol 2 (2) ◽

pp. 392-402 ◽

Cited By ~ 10

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.

Download Full-text

The lower C2v potential energy surfaces of the doublet states of H2O+: A computational study

The Journal of Chemical Physics ◽

10.1063/1.472582 ◽

1996 ◽

Vol 105 (17) ◽

pp. 7560-7568 ◽

Cited By ~ 15

Author(s):

F. Schneider ◽

F. Di Giacomo ◽

F. A. Gianturco

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Computational Study ◽

Energy Surfaces

Download Full-text

Computational Study of Inversion-topomerization Pathways in 1,3-Dimethylcyclohexane and 1,4-Dimethylcyclohexane: Ab Initio Conformational Analysis

10.22541/au.160829058.80115866/v1 ◽

2020 ◽

Author(s):

Huiting Bian ◽

Yifan Zhang ◽

Yongjin Wang ◽

Jun Zhao ◽

Xiaohui Ruan ◽

...

Keyword(s):

Potential Energy ◽

Conformational Analysis ◽

Potential Energy Surfaces ◽

Computational Study ◽

Three Dimensional ◽

Boltzmann Distribution ◽

Molecular Structures ◽

Stationary Points ◽

Energy Surfaces ◽

Cis And Trans

This work concerns the typical conformational behaviors for di-substituted cyclohexanes that inherently depend on spatial orientations of side chains in flexible cyclic ring. The 1,3-dimethylcyclohexane and 1,4-dimethylcyclohexane in both cis- and trans-configurations were focused here to unravel their conformational inversion-topomerization mechanisms. Full geometry optimizations were performed at B3LYP/6-311++G(d,p) level of theory to explicitly identify all distinguishable molecular structures, and thus explore potential energy surfaces (PES) of the complete interconversion routes for two stereoisomers of 1,3-dimethylcyclohexane and 1,4-dimethylcyclohexane. Additional quantum calculations were carried out by separately applying MP2/6-311++G(d,p), G4, and CCSD(T)/6-311++G(d,p) methods to further refine all PES’ stationary points. With respect to quantum results, the conformational analysis was conducted to gain insight into the determination, thermodynamic stabilities, and relative energies of distinct molecular geometric structures. On base of highly biased conformational equilibria, the temperature-dependent populations of stable local minima for four studied dimethylcyclohexanes were obtained by utilizing Boltzmann distribution within 300-2500 K. Moreover, two unique interconversion processes for them, including inversion and topomerization, were fully investigated, and their potential energy surfaces were illustrated with the rigorous descriptions in two or three-dimensional schemes for clarify.

Download Full-text