Effects of Intermolecular Charge Transfer in Liquid Water on Raman Spectra

2016 ◽  
Vol 7 (20) ◽  
pp. 4147-4151 ◽  
Author(s):  
Hironobu Ito ◽  
Taisuke Hasegawa ◽  
Yoshitaka Tanimura
Keyword(s):  
Charge Transfer ◽  
Raman Spectra ◽  
Liquid Water ◽  
Intermolecular Charge Transfer

Superposition-state N2+ produced in the intermolecular charge transfer from low-energy Ar+ to N2

2021 ◽  
Vol 154 (23) ◽  
pp. 234303
Author(s):  
Jie Hu ◽  
Jing-Chen Xie ◽  
Chun-Xiao Wu ◽  
Shan Xi Tian
Keyword(s):  
Charge Transfer ◽  
Low Energy ◽  
Superposition State ◽  
Intermolecular Charge Transfer

scholarly journals Metal-Free C-Se Cross-Coupling Enabled by Photoinduced Intermolecular Charge Transfer

2021 ◽  
Author(s):  
Chen Zhu ◽  
Serik Zhumagazy ◽  
Huifeng Yue ◽  
Magnus Rueping
Keyword(s):  
Charge Transfer ◽  
Visible Light ◽  
Electron Donor ◽  
Cross Coupling ◽  
Metal Free ◽  
Intermolecular Charge Transfer ◽  
Donor Acceptor

Metal-free C-Se cross-couplings via the formation of electron-donor-acceptor (EDA) complexes have been developed. The visible-light induced reactions can be applied for the synthesis of a series of unsymmetrical diaryl selenides...

scholarly journals Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

2020 ◽  
Author(s):  
Bowen Han ◽  
Christine Isborn ◽  
Liang Shi
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Charge Transfer ◽  
Liquid Water ◽  
Quantum Chemical ◽  
Water Dimer ◽  
Atomic Charges ◽  
Molecular Dipole ◽  
Molecular Dipole Moment ◽  
Partial Atomic Charges

Partial atomic charges provide an intuitive and efficient way to describe the charge distribution and the resulting intermolecular electrostatic interactions in liquid water. Many charge models exist and it is unclear which model provides the best assignment of partial atomic charges in response to the local molecular environment. In this work, we systematically scrutinize various electronic structure methods and charge models (Mulliken, Natural Population Analysis, CHelpG, RESP, Hirshfeld, Iterative Hirshfeld, and Bader) by evaluating their performance in predicting the dipole moments of isolated water, water clusters, and liquid water as well as charge transfer in the water dimer and liquid water. Although none of the seven charge models is capable of fully capturing the dipole moment increase from isolated water (1.85 D) to liquid water (about 2.9 D), the Iterative Hirshfeld method performs best for liquid water, reproducing its experimental average molecular dipole moment, yielding a reasonable amount of intermolecular charge transfer, and showing modest sensitivity to the local water environment. The performance of the charge model is dependent on the choice of the density functional and the quantum treatment of the environment. The computed molecular dipole moment of water generally increases with the percentage of the exact Hartree-Fock exchange in the functional, whereas the amount of charge transfer between molecules decreases. For liquid water, including two full solvation shells of surrounding water molecules (within about 5.5 A of the central water) in the quantum-chemical calculation converges the charges of the central water molecule. Our final pragmatic quantum-chemical charge assigning protocol for liquid water is the Iterative Hirshfeld method with M06-HF/aug-cc-pVDZ and a quantum region cutoff radius of 5.5 A.<br>

scholarly journals Intermolecular Charge-Transfer-Induced Strong Optical Emission from Herringbone H-Aggregates

2021 ◽  
Author(s):  
Qi Sun ◽  
Jiajun Ren ◽  
Tong Jiang ◽  
Qian Peng ◽  
Qi Ou ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Optical Emission ◽  
Light Emitting ◽  
High Charge ◽  
Organic Light ◽  
Intermolecular Charge Transfer ◽  
Transfer Integrals ◽  
Strong Luminescence ◽  
Theoretical Finding ◽  
Three State Model

Superior organic light-emitting transistors (OLETs) materials require two conventionally exclusive properties: strong luminescence and high charge mobilities. We propose a three-state model through localized diabatization to quantitative analyze excited state structures for various herringbone (HB) H-aggregates and demonstrate that for some investigated systems, the low-lying intermolecular charge-transfer (CT) state couples with the bright Frenkel exciton (FE) and forms a dipole-allowed S<sub>1</sub> that lies below the dark state, proceeding strong luminescence. Specifically, such conversion in luminescence properties occurs when the electron- and hole-transfer integrals ( and ) are of the same sign and is notably larger than the excitonic coupling (<i>J</i>), i.e., . This theoretical finding can not only explain and rationalize recent experimental results on DPA and dNaAnt, both with OLET property, but also unravel an exciting scenario where strong luminescence and high charge mobilities are compatible, which will considerably broaden the aperture of novel OLET design.

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