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Molecular Modeling and Experimental Investigations of Nonlinear Optical Compounds Monosubstituted Derivatives of DicyanovinylbenzeneA search for potential nonlinear optical compounds was performed using the Cambridge Structure Database and molecular modeling. We investigated a series of monosubstituted derivatives of dicyanovinylbenzene, since the nonlinear optical (NLO) properties of such derivatives (o-methoxy-dicyanovinylbenzene, DIVA) were studied earlier. The molecular geometry of these compounds was investigated with x-ray analysis and discussed along with the results of molecular mechanics and ab initio quantum chemical calculations. The influence of crystal packing on the planarity of the molecules of this series has been revealed. Two new compounds from the series studied, ortho-F and para-Cl-dicyanovinylbenzene, according to powder measurements, were found to be NLO compounds in the crystal state about 10 times more active than urea. The peculiarities of crystal structure formation in the framework of balance between van der Waals and electrostatic interactions have been discussed. The crystal shape of DIVA and two new NLO compounds have been calculated on the basis of the known crystal structure.
Document ID
20000014151
Acquisition Source
Marshall Space Flight Center
Document Type
Reprint (Version printed in journal)
Authors
Timofeeva, Tatiana V.
(NASA Marshall Space Flight Center Huntsville, AL United States)
Nesterov, Vladimir N.
(NASA Marshall Space Flight Center Huntsville, AL United States)
Antipin, Mikhail Yu.
(NASA Marshall Space Flight Center Huntsville, AL United States)
Clark, Ronald D.
(NASA Marshall Space Flight Center Huntsville, AL United States)
Sanghadasa, Mohan
(NASA Marshall Space Flight Center Huntsville, AL United States)
Cardelino, Beatriz H.
(NASA Marshall Space Flight Center Huntsville, AL United States)
Moore, Craig E.
(NASA Marshall Space Flight Center Huntsville, AL United States)
Frazier, Donald O.
(NASA Marshall Space Flight Center Huntsville, AL United States)
Date Acquired
August 19, 2013
Publication Date
January 1, 1999
Subject Category
Solid-State Physics
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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