Theoretical studies of the kinetics of planar-tetrahedral equilibration in nickel(II) complexes. 1. Reaction coordinates and potential energy surfaces

1978 ◽  
Vol 100 (4) ◽  
pp. 1093-1099 ◽  
Author(s):  
Lawrence L. Lohr
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Reaction Coordinates ◽  
Energy Surfaces ◽  
Kinetics Of

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.

scholarly journals Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24308-24318
Author(s):  
Yunju Zhang ◽  
Yizhen Tang ◽  
Bing He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Energy Surfaces ◽  
Kinetics Of

The singlet and triplet potential energy surfaces for the CH2BrO2 + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level.

Photodissociation of (CO)+2: Theoretical studies of ground 2Bu and excited 2Bg potential energy surfaces

1987 ◽  
Vol 87 (1) ◽  
pp. 392-410 ◽  
Author(s):  
John T. Blair ◽  
James C. Weisshaar ◽  
John E. Carpenter ◽  
Frank Weinhold
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Energy Surfaces

Potential Energy Surface Calculations of Alanine Dipeptide using BVWN Density Functional Approach and 6-311G Basis Set

2009 ◽  
Vol 1219 ◽  
Author(s):  
Jyoti Singh ◽  
Subhash Chandra Singh ◽  
Narsingh Bahadur Singh
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Basis Set ◽  
Reaction Coordinates ◽  
Conformational Properties ◽  
Energy Surfaces ◽  
Polypeptide Chains ◽  
Alanine Dipeptide

AbstractThis work is devoted to a study of the conformational properties of alanine dipeptide. We have studied potential energy surfaces of alanine dipeptide molecule using density functional theoretical approach with 6-311G basis set. For this purpose potential energies of this molecule are calculated as a function of Ramachandran angles φ and ψ, which are important factors for the characterizations of polypeptide chains. These degrees of freedoms φ and ψ are important for the characterization of protein folding systems. Stable conformations, energy barriers and reaction coordinates of this important dipeptide molecule are calculated. Energy required for the transition of one conformation into other are also discussed.

RECENT DEVELOPMENT IN THE STUDY OF SN2 REACTIONS AT HETEROATOMS AND ION PAIR SYSTEMS

2006 ◽  
Vol 05 (01) ◽  
pp. 121-140 ◽  
Author(s):  
YI REN ◽  
SAN-YAN CHU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Ion Pair ◽  
Present Review ◽  
Theoretical Studies ◽  
Sn2 Reactions ◽  
Energy Relationships ◽  
Similarities And Differences ◽  
Energy Surfaces ◽  
Experimental And Theoretical Studies

Present review outlines the experimental and theoretical studies on the SN 2 reactions at heteroatoms ( N , O and S ) and ion pair systems in recent years, especially introduce research carried out at our group in detail. The similarities and differences between SN 2 at heteroatoms and at carbon are discussed. Some new structure–energy relationships were proposed. The accuracy of various theoretical schemes for calculating potential energy surfaces has been assessed.

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