scholarly journals Free Energy Barrier for Molecular Motions in Bistable [2]Rotaxane Molecular Electronic Devices

2010 ◽  
pp. 27-45
Author(s):  
Hyungjun Kim
Keyword(s):  
Free Energy ◽  
Energy Barrier ◽  
Electronic Devices ◽  
Free Energy Barrier ◽  
Molecular Motions ◽  
Molecular Electronic ◽  
Molecular Electronic Devices

Free Energy Barrier for Molecular Motions in Bistable [2]Rotaxane Molecular Electronic Devices†

2009 ◽  
Vol 113 (10) ◽  
pp. 2136-2143 ◽  
Author(s):  
Hyungjun Kim ◽  
William A. Goddard ◽  
Seung Soon Jang ◽  
William R. Dichtel ◽  
James R. Heath ◽  
...  
Keyword(s):  
Free Energy ◽  
Energy Barrier ◽  
Electronic Devices ◽  
Free Energy Barrier ◽  
Molecular Motions ◽  
Molecular Electronic ◽  
Molecular Electronic Devices

DFT study on the hydrolysis of metsulfuron-methyl: A sulfonylurea herbicide

2018 ◽  
Vol 17 (08) ◽  
pp. 1850050 ◽  
Author(s):  
Qiuhan Luo ◽  
Gang Li ◽  
Junping Xiao ◽  
Chunhui Yin ◽  
Yahui He ◽  
...  
Keyword(s):  
Free Energy ◽  
Water Molecule ◽  
Carbonyl Group ◽  
Energy Barrier ◽  
Density Functional ◽  
Free Energy Barrier ◽  
Functional Theory ◽  
Metsulfuron Methyl ◽  
Catalytic Role ◽  
Hydrolysis Of

Sulfonylureas are an important group of herbicides widely used for a range of weeds and grasses control particularly in cereals. However, some of them tend to persist for years in environments. Hydrolysis is the primary pathway for their degradation. To understand the hydrolysis behavior of sulfonylurea herbicides, the hydrolysis mechanism of metsulfuron-methyl, a typical sulfonylurea, was investigated using density functional theory (DFT) at the B3LYP/6-31[Formula: see text]G(d,p) level. The hydrolysis of metsulfuron-methyl resembles nucleophilic substitution by a water molecule attacking the carbonyl group from aryl side (pathway a) or from heterocycle side (pathway b). In the direct hydrolysis, the carbonyl group is directly attacked by one water molecule to form benzene sulfonamide or heterocyclic amine; the free energy barrier is about 52–58[Formula: see text]kcal[Formula: see text]mol[Formula: see text]. In the autocatalytic hydrolysis, with the second water molecule acting as a catalyst, the free energy barrier, which is about 43–45[Formula: see text]kcal[Formula: see text]mol[Formula: see text], is remarkably reduced by about 11[Formula: see text]kcal[Formula: see text]mol[Formula: see text]. It is obvious that water molecules play a significant catalytic role during the hydrolysis of sulfonylureas.

Single-Molecule Detection of Proteins Using Aptamer-Functionalized Molecular Electronic Devices

2011 ◽  
Vol 123 (11) ◽  
pp. 2544-2550 ◽  
Author(s):  
Song Liu ◽  
Xinyue Zhang ◽  
Wangxi Luo ◽  
Zhenxing Wang ◽  
Xuefeng Guo ◽  
...  
Keyword(s):  
Single Molecule ◽  
Electronic Devices ◽  
Single Molecule Detection ◽  
Molecular Electronic ◽  
Molecular Electronic Devices

Ultrasmooth Gold as a Top Metal Electrode for Molecular Electronic Devices

2019 ◽  
Vol 16 (25) ◽  
pp. 139-146 ◽  
Author(s):  
Mariona Coll ◽  
Christina A. Hacker ◽  
Lauren H. Miller ◽  
Daniel R. Hines ◽  
Ellen D. Williams ◽  
...  
Keyword(s):  
Electronic Devices ◽  
Metal Electrode ◽  
Molecular Electronic ◽  
Molecular Electronic Devices

Extended orthogonally fused conducting oligomers for molecular electronic devices

1991 ◽  
Vol 113 (18) ◽  
pp. 7064-7066 ◽  
Author(s):  
James M. Tour ◽  
Ruilian Wu ◽  
Jeffry S. Schumm
Keyword(s):  
Electronic Devices ◽  
Molecular Electronic ◽  
Molecular Electronic Devices
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