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Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching

Kirill Yu Suponitsky 1, 2
Kirill Yu Suponitsky
, 
Artem Eduardovich Masunov 2
Artem Eduardovich Masunov
, 
Mikhail Yuvenal'evich Antipin 1
Mikhail Yuvenal'evich Antipin
10.1016/j.mencom.2008.09.013
Published 2008-09-15
Communication , Volume 18, Issue 5, 265-267
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Suponitsky K. Yu., Masunov A. E., Antipin M. Y. Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching // Mendeleev Communications. 2008. Vol. 18. No. 5. pp. 265-267.
GOST all authors (up to 50) Copy
Suponitsky K. Yu., Masunov A. E., Antipin M. Y. Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching // Mendeleev Communications. 2008. Vol. 18. No. 5. pp. 265-267.
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TY - JOUR
DO - 10.1016/j.mencom.2008.09.013
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2008.09.013
TI - Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching
T2 - Mendeleev Communications
AU - Suponitsky, Kirill Yu
AU - Masunov, Artem Eduardovich
AU - Antipin, Mikhail Yuvenal'evich
PY - 2008
DA - 2008/09/15
PB - Mendeleev Communications
SP - 265-267
IS - 5
VL - 18
ER -
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@article{2008_Suponitsky,
author = {Kirill Yu Suponitsky and Artem Eduardovich Masunov and Mikhail Yuvenal'evich Antipin},
title = {Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching},
journal = {Mendeleev Communications},
year = {2008},
volume = {18},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2008.09.013},
number = {5},
pages = {265--267},
doi = {10.1016/j.mencom.2008.09.013}
}
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Suponitsky, Kirill Yu., et al. “Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching.” Mendeleev Communications, vol. 18, no. 5, Sep. 2008, pp. 265-267. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2008.09.013.

Keywords

density functional theory
molecular confomation
nonlinear optics

Abstract

In certain cases for conjugated molecules, which can often be found in several conformations close in energy, hyperpolarizabilities of the rotamers differ by less than 20%, which is comparable to uncertainty in experimental data and this makes it possible to consider only one representative conformation in the process of computational design.

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