Corrigendum to “Dipole moment and solvatochromism of benzoic acid liquid crystals: Tuning the dipole moment and molecular orbital energies by substituted Au under external electric field” [J. Mol. Struct. 1137 (2017) 440–452]

2017 ◽  
Vol 1141 ◽  
pp. 163
Author(s):  
Yadigar Gülseven Sıdır ◽  
İsa Sıdır ◽  
Ferhat Demiray
Keyword(s):  
Dipole Moment ◽  
Liquid Crystals ◽  
Electric Field ◽  
Benzoic Acid ◽  
External Electric Field ◽  
Molecular Orbital ◽  
Orbital Energies

scholarly journals The Role of Polarizabilities in the Fluorescence Behaviour of 4-cyano-N,N-dimethylaniline

1981 ◽  
Vol 36 (8) ◽  
pp. 868-875 ◽  
Author(s):  
Wolfram Baumann
Keyword(s):  
Dipole Moment ◽  
Electric Field ◽  
External Electric Field ◽  
Ground State ◽  
Permanent Dipole Moment ◽  
Reaction Field

Abstract The effect of an external electric field on the absorption and the double fluorescence of 4-cyano-N,N-dimethylaniline can be understood, taking into account reaction field induced polarizability effects. If a TICT state conformation emits the a-fiuorescence in dioxane, the permanent dipole moment in this state is only slightly larger than in the equilibrium ground state.

Electrically enhancing and modulating the photoluminescence of upconversion nanoparticles using liquid crystals

2018 ◽  
Vol 6 (28) ◽  
pp. 7683-7688 ◽  
Author(s):  
Xia Tong ◽  
Jun Xiang ◽  
Xili Lu ◽  
Paul-Ludovic Karsenti ◽  
Yue Zhao
Keyword(s):  
Liquid Crystals ◽  
Electric Field ◽  
External Electric Field ◽  
Upconversion Nanoparticles

An approach to using an external electric field to enhance and modulate the photoluminescence of upconversion nanoparticles is demonstrated.

scholarly journals Density Functional Theory Study of CL-20/Nitroimidazoles Energetic Cocrystal Compounds in an External Electric Field

2021 ◽  
Author(s):  
xiaosong Xu ◽  
Renfa Zhang ◽  
Wenxin Xia ◽  
Peng Ma ◽  
Congming Ma ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Nitro Group ◽  
External Electric Field ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Functional Theory ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

Abstract The external electric field has a significant influence on the sensitivity of the energetic cocrystal materials. In order to find out the relationship between the external electric field and sensitivity of energetic cocrystal compounds 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-2,4-dinitro-1H-imidazole (CL-20/2,4-MDNI) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-4,5-dinitro-1H-imidazole (CL-20/4,5-MDNI). In this work, density functional theory (DFT) at B3LYP-D3/6-311+G(d,p) and M062X-D3/ma-def2 TZVPP levels was employed to calculate the bond dissociation energies (BDEs) of selected N-NO2 trigger bonds, frontier molecular orbitals, electrostatic potentials (ESPs) and nitro group charges (QNO2) under different external electric field. The results show that as the positive electric field intensity increases, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap and BDEs become smaller, and the local positive ESPs becomes larger, so that the energetic cocrystals tends to have higher sensitivity. In addition, the linear fitting results show that the trigger bond length and nitro group charge changes are closely related to the external electric field strength.

Degradation of bromobenzene via external electric field

2020 ◽  
Vol 19 (01) ◽  
pp. 2050004 ◽  
Author(s):  
Yu Chen ◽  
Yuzhu Liu ◽  
Qihang Zhang ◽  
Yihui Yan ◽  
Wenyi Yin
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Energy Charge ◽  
Level Energy ◽  
Homo Level ◽  
Lumo Level ◽  
Dissociation Barrier

Bromobenzene is one of the organic pollutants that damage the natural environment and poses a serious threat to human health. Therefore, it is meaningful to study its degradation characteristics under the electric field. In this paper, density functional theory (DFT) at BPV86/6-311G (d, p) level are employed for the study of C–Br bond distance, total energy, charge distribution, dipole moment, lowest unoccupied molecular orbital (LUMO) level, highest occupied molecular orbital (HOMO) level, energy gap and potential energy surface (PES) of bromobenzene in external electric field ([Formula: see text]15.43[Formula: see text]V[Formula: see text][Formula: see text][Formula: see text]nm[Formula: see text]–15.43[Formula: see text]V[Formula: see text][Formula: see text][Formula: see text]nm[Formula: see text]). It shows that as the electric field increases, the C–Br bond tends to break. The changes in the HOMO level and the LUMO level result in a rapid drop in the energy gap. In addition, the dissociation barrier gradually decreases. When the applied electric field reaches 15.43[Formula: see text]V[Formula: see text][Formula: see text]nm[Formula: see text], the dissociation barrier disappears completely, which means that the C–Br bond is broken and bromobenzene is degraded.

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