Ab initio calculations of nonlinear optical rotation by several small chiral molecules and by uridine stereoisomers

2006 ◽  
Vol 124 (18) ◽  
pp. 184305 ◽  
Author(s):  
Weixing Qu ◽  
George C. Tabisz
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nonlinear Optical ◽  
Optical Rotation ◽  
Chiral Molecules

scholarly journals Nonlinear optical response in molecular nitrogen: from ab-initio calculations to optical pulse simulations

2017 ◽  
Vol 42 (12) ◽  
pp. 2295 ◽  
Author(s):  
Anand Bahl ◽  
Vinay Pramod Majety ◽  
Armin Scrinzi ◽  
Miroslav Kolesik
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nonlinear Optical ◽  
Optical Pulse ◽  
Molecular Nitrogen ◽  
Optical Response ◽  
Nonlinear Optical Response

Ab initio calculations on the borate nonlinear optical crystal BaAlBO3F2

2009 ◽  
Vol 106 (10) ◽  
pp. 103107 ◽  
Author(s):  
He Huang ◽  
Z. S. Lin ◽  
Lei Bai ◽  
Z. G. Hu ◽  
C. T. Chen
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nonlinear Optical ◽  
Nonlinear Optical Crystal ◽  
Optical Crystal

Inducing chirality ex nihilo by an electric field

2015 ◽  
Vol 93 (4) ◽  
pp. 459-462 ◽  
Author(s):  
Joel L. Wolk ◽  
Shmaryahu Hoz
Keyword(s):  
Electric Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
External Electric Field ◽  
Optical Activity ◽  
Optical Rotation ◽  
Strong Dependence ◽  
Hydrogen Atoms ◽  
Ex Nihilo

Ab initio calculations show that an external electric field can induce chirality in achiral molecules, depending on the orientation of the molecule with respect to the field. Thus, for prochiral molecules such as glycine and CH2ClF, a field oriented along one of the C–H bonds will induce chirality by rendering the two hydrogen atoms nonequivalent. In the case of ethylene, methane, and CCl4, optical activity will be gained only when the positioning of the molecules with respect to the field will render the four substituents nonequivalent. Of the molecules studied, the strongest effect was obtained for glycine and the weakest for methane. Differences were also observed in the effect of reversing the direction of the field. In addition, for glycine, a very strong dependence was obtained for the optical rotation on the wavelength between 200 and 225 nm.

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