Computational analysis of an organic nonlinear optical material: 8-Hydroxyquinolinium trichloroacetate (8HQTC).

Autor:	Shobhana, E., Kesavasamy, R., Babu, B., Kannan, R., Mohanbabu, B.
Předmět:	NONLINEAR optical materials MOLECULAR orbitals MOLECULAR structure NONLINEAR analysis DENSITY functional theory
Zdroj:	AIP Conference Proceedings; 2022, Vol. 2446 Issue 1, p1-5, 5p
Abstrakt:	In this work using the slow evaporating solution growth method a third-order nonlinear optical single crystal of 8-hydroxyquinolinium trichloroacetate (8HQTC). This article discusses the use of density functional theory (DFT) methods to relate the crystal structure and molecular chattels. Further it has been accomplished by molecular optimization, Mulliken atomic charge distribution, boundary molecular orbital (FMO) and molecular electrostatic potential map analysis for systematic computational exploration. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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