Torsional Energy Barriers in Dimethyl Ether and Perfluoro-Dimethyl Ether: Electronic Structure Contributions

2011 ◽  
Vol 44 (2) ◽  
pp. 177-185 ◽  
Author(s):  
Paul M. Jones ◽  
Huan Tang ◽  
Xiaoping Yan ◽  
Michael Stirniman ◽  
Lei Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dimethyl Ether ◽  
Energy Barriers ◽  
Torsional Energy

Geometry, electronic structure and energy barriers of all possible isomers of Fe2C3 nanoparticle

2007 ◽  
Vol 119 (4) ◽  
pp. 313-318 ◽  
Author(s):  
M. V. Ryzhkov ◽  
A. L. Ivanovskii ◽  
B. Delley
Keyword(s):  
Electronic Structure ◽  
Energy Barriers

Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers

2020 ◽  
Vol 60 (7) ◽  
pp. 3534-3545
Author(s):  
Wanlei Wei ◽  
Candide Champion ◽  
Stephen J. Barigye ◽  
Zhaomin Liu ◽  
Paul Labute ◽  
...  
Keyword(s):  
Energy Barriers ◽  
Extended Hückel ◽  
Torsional Energy

Comparison of X12Y12 (X=Al, B and Y=N, P) fullerene-like nanoclusters toward adsorption of dimethyl ether

2018 ◽  
Vol 17 (02) ◽  
pp. 1850013 ◽  
Author(s):  
Ali Shokuhi Rad
Keyword(s):  
Electronic Structure ◽  
Dimethyl Ether ◽  
Density Functional ◽  
Binding Energies ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Charge Analysis ◽  
Adsorption Energies ◽  
P Type ◽  
Semiconducting Property

Density functional theory (DFT) was used for studying the adsorption of dimethyl ether (DME) onto four nanoclusters: [Formula: see text] ([Formula: see text], B and [Formula: see text], P). The interaction energy along with the adsorption energy was investigated, and it was found that DME molecule has higher binding energies upon adsorption on Al-containing clusters, but on the other hand, it results in higher alteration in the electronic structure of B-containing cluster. Outcomes of charge analysis and frontier molecular orbital confirm higher alteration in the electronic structure of the later clusters, suggesting the possible potential of B[Formula: see text]N[Formula: see text] and B[Formula: see text]P[Formula: see text] as two sensitive sensors for DME. Nevertheless, Al-containing clusters showed much better adsorbent property, judging from their higher adsorption energies. The positive values of charge transfer upon DME adsorption confirm the p-type semiconducting property of all these clusters.

scholarly journals A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

2018 ◽  
Vol 138 (1) ◽  
Author(s):  
Paul L. A. Popelier ◽  
Peter I. Maxwell ◽  
Joseph C. R. Thacker ◽  
Ibon Alkorta
Keyword(s):  
Relative Energy ◽  
Energy Barriers ◽  
Torsional Energy ◽  
Energy Gradient
Sign in / Sign up

Export Citation Format

Share Document