Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

2016 ◽  
Vol 135 (4) ◽  
Author(s):  
Davide Presti ◽  
Alfonso Pedone ◽  
Ilaria Ciofini ◽  
Frédéric Labat ◽  
Maria Cristina Menziani ◽  
...  
Keyword(s):  
Optical Properties ◽  
Molecular Crystals ◽  
Electrostatic Embedding ◽  
Oniom Calculations

Nonlinear optical properties of molecular crystals of metatolylenediamine

1975 ◽  
Vol 5 (11) ◽  
pp. 1393-1395 ◽  
Author(s):  
V D Shigorin ◽  
G P Shipulo ◽  
S S Grazhulene ◽  
L A Musikhin ◽  
V Sh Shekhtman
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Molecular Crystals ◽  
Nonlinear Optical Properties

Optical Properties of Photobleached DAST Molecular Crystals in Terahertz Domain

2020 ◽  
Vol 41 (9) ◽  
pp. 1082-1088
Author(s):  
Igor Denisyuk ◽  
Ilya Ozheredov ◽  
Anton Sinko ◽  
Maria Fokina ◽  
Tamara Pogosian ◽  
...  
Keyword(s):  
Optical Properties ◽  
Molecular Crystals

Electron–Intramolecular Vibration Coupling in Charge-Transfer Salts Studied by Infrared Spectroscopy

1998 ◽  
Vol 12 (16n17) ◽  
pp. 1643-1672 ◽  
Author(s):  
V. M. Yartsev ◽  
A. Graja
Keyword(s):  
Optical Properties ◽  
Infrared Spectroscopy ◽  
Charge Transfer ◽  
Theoretical Calculations ◽  
Molecular Crystals ◽  
Molecular Vibration ◽  
Short Discussion ◽  
Intramolecular Vibration ◽  
Charge Transfer Salts ◽  
Vibration Coupling

A short discussion of theoretical calculations of the optical properties of quasi-one and quasi-bidimensional molecular crystals is presented. Special attention is devoted to the electron–molecular vibration coupling which is analyzed in charge-transfer salts with tetrathiafulvalene (TTF) derivatives (including giant analoges of TTF) as donor components.

New molecular crystals with nonlinear optical properties: 3-aminophenol–H3PO4 and 4-aminophenol–H3PO4

2001 ◽  
Vol 596 (1-3) ◽  
pp. 77-82 ◽  
Author(s):  
Tadeusz Głowiak ◽  
Solange Debrus ◽  
Marie May ◽  
Austin J. Barnes ◽  
Henryk Ratajczak
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Molecular Crystals ◽  
Nonlinear Optical Properties

Crystal Structure, Optical Properties of Molecular Crystals 1, 3-propanediol Bis(4-aminobenzoate)

2014 ◽  
Vol 1052 ◽  
pp. 207-211
Author(s):  
Rui Ting Xue ◽  
Wei Song Sun ◽  
Si Rong Yu
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Density Functional ◽  
Molecular Crystals ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory

The crystal structure of 1, 3-propanediol bis (4-aminobenzoate) has been determined by single crystal X-ray diffraction. The UV-vis spectra have been characterized experimentally. The nonlinear optical properties were investigated with the density functional theory method. The calculated first hyperpolarizability values are 7.69×10-30, 14.22×10-30 and 26.66×10-30 esu for the monomer, dimmer and trimer structure of the compound. The results show that the compound has high hyperpolarizability and the hyperpolarizability multipled along with the increasing number of the molecules.

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