Journal ArticleDOI
Analysis of the Large Hyperpolarizabilities of Push-Pull Quinonoid Molecules
M. Ravi,T. P. Radhakrishnan +1 more
Reads0
Chats0
TLDR
In this paper, the hyperpolarizability of a model push-pull quincnold molecule as a function of the quinonoid-benzenoid character (QBC) was investigated.Abstract:
Donor-acceptor substituted quinonoid molecules have been investigated very tittle in connection with nonlinear optical (NLO) applications. We present a theoretical analysis of the hyperpolarizability, β, of a model push-pull quincnold molecule as a function of the quinonoid-benzenoid character (QBC). β is found to be quite large at all geometries except the quinonoid extreme; it results from appreciable contributions from a large number of excited states.read more
Citations
More filters
Journal ArticleDOI
Electric Field Simulation of Substituents in Donor−Acceptor Polyenes: A Comparison with Ab Initio Predictions for Dipole Moments, Polarizabilities, and Hyperpolarizabilities
TL;DR: In this paper, the treatment of dipole moments (μ), polarizabilities (α), and hyperpolarizability (β, γ) in push-pull systems using electric field simulation for the substituents is reanalyzed and tested by comparison with ab initio Hartree−Fock calculations on representative donor-acceptor (D/A) polyenes.
Journal ArticleDOI
Molecular structure, symmetry, and shape as design elements in the fabrication of molecular crystals for second harmonic generation and the role of molecules-in-materials.
TL;DR: This Account projects a range of design strategies for molecular SHG crystals and avenues for expanding further on the present observations; the need to address and exploit the contribution of intermolecular interactions is specially noted.
Journal ArticleDOI
Tuning the Size and Optical Properties in Molecular Nano/Microcrystals: Manifestation of Hierarchical Interactions
TL;DR: Crystallographic investigations coupled with semiempirical computations provide a viable model to describe the range of observations in terms of the gradual accumulation of hierarchical intermolecular interactions.
Journal ArticleDOI
Vibrational versus electronic first hyperpolarizabilities of π-conjugated organic molecules: an ab initio Hartree Fock investigation upon the effects of the nature of the linker
Benoît Champagne,Bernard Kirtman +1 more
TL;DR: In this article, the relative variation of β e and β v in D/A (NH 2 /NO 2 ) substituted π-conjugated compounds as a function of the specific nature, length, and charge of the linker was studied.
Journal ArticleDOI
Dual Influence of H-Bonding on the Solid-State Second- Harmonic Generation of a Chiral Quinonoid Compound
Mosurkal Ravi,Palash Gangopadhyay,D. Narayana Rao,Shmuel Cohen,Israel Agranat,T. P. Radhakrishnan +5 more
TL;DR: In this article, a chiral push-pull quinonoid compound, 7,7-bis(3(R)-hydroxypyrrolidino)-8,8-dicyanoquinodimethane (BHPDQ), has been synthesized.