Vibrational Properties and Vibrational First-Hyperpolarizability of an Octupolar Molecule Based on a Valence-Bond Three Charge-Transfer (VB-3CT) Model

1999 ◽  
Vol 103 (24) ◽  
pp. 4712-4718 ◽  
Author(s):  
Minhaeng Cho
Keyword(s):  
Charge Transfer ◽  
Valence Bond ◽  
Vibrational Properties ◽  
First Hyperpolarizability

scholarly journals Tight-binding investigation of the structural and vibrational properties of graphene–single wall carbon nanotube junctions

2021 ◽  
Author(s):  
Juhi Srivastava ◽  
Anshu Gaur
Keyword(s):  
Charge Transfer ◽  
Carbon Nanotube ◽  
Phonon Mode ◽  
Tight Binding ◽  
Hybrid Nanostructures ◽  
Structural Deformation ◽  
Vibrational Properties ◽  
Single Wall Carbon Nanotube ◽  
Single Wall Carbon ◽  
Carbon Nanotube Junctions

The phonon mode frequencies of SWNT and SLG in hybrid nanostructures are sensitive to various interactions, such as vdW forces, structural deformation and/or charge transfer between SWNT and SLG.

scholarly journals Tuning of Hyperpolarizability, One- and Two-Photon Absorption of D-A and D-A-A Type Intramolecular Charge Transfer Based Sensors

2019 ◽  
Author(s):  
Pralok K. Samanta ◽  
Md Mehboob Alam ◽  
Ramprasad Misra ◽  
Swapan K. Pati
Keyword(s):  
Charge Transfer ◽  
Gas Phase ◽  
Density Functional ◽  
Intramolecular Charge Transfer ◽  
Photon Absorption ◽  
First Hyperpolarizability ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Nlo Response ◽  
Donor Acceptor

Solvents play an important role in shaping the intramolecular charge transfer (ICT) properties of π-conjugated molecules, which in turn can affect their one-photon absorption (OPA) and two-photon absorption (TPA) as well as the static (hyper)polarizabilities. Here, we study the effect of solvent and donor-acceptor arrangement on linear and nonlinear optical (NLO) response properties of two novel ICT-based fluorescent sensors, one consisting of hemicyanine and dimethylaniline as electron withdrawing and donating groups (molecule 1), respectively and its boron-dipyrromethene (BODIPY, molecule 2)-fused counterpart (molecule 3). Density functional theoretical (DFT) calculations using long-range corrected CAM-B3LYP and M06-2X functionals, suitable for studying properties of ICT molecules, are employed to calculate the desired properties. The dipole moment (µ) as well as the total first hyperpolarizability (β<sub>total</sub>) of the studied molecules in the gas phase is dominantly dictated by the component in the direction of charge transfer. The ratios of vector component of first hyperpolarizability (β<sub>vec</sub>) to β<sub>total</sub> also reveal unidirectional charge transfer process. The properties of the medium significantly affect the OPA, hyperpolarizability and TPA properties of the studied molecules. Time dependent DFT (TDDFT) calculations suggest interchanging between two lowest excited states of molecule 3 from the gas phase to salvation. The direction of charge polarization and dominant transitions among molecular orbitals involved in the OPA and TPA processes are studied. The results presented are expected to be useful in tuning the NLO response of many ICT-based chromophores, especially those with BODIPY acceptors.<br>

Charge transfer and first hyperpolarizability: cage-like radicals C59X and lithium encapsulated Li@C59X (X=B, N)

2015 ◽  
Vol 21 (10) ◽  
Author(s):  
Feng-Wei Gao ◽  
Rong-Lin Zhong ◽  
Shi-Ling Sun ◽  
Hong-Liang Xu ◽  
Liang Zhao ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Hyperpolarizability
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