Theoretical Studies of the Potential Energy Surfaces and Compositions of thed-Aldo- andd-Ketohexoses

1998 ◽  
Vol 120 (14) ◽  
pp. 3411-3422 ◽  
Author(s):  
Buyong Ma ◽  
Henry F. Schaefer ◽  
Norman L. Allinger
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Energy Surfaces

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

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.

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.

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