Strategic design of thiophene-fused nickel dithiolene derivatives for efficient NLO response

Physical Chemistry Chemical Physics : PCCP
Manoj Majumder, Anirban Misra

Abstract

The NLO properties of two synthesized aryl extended thiophene fused nickel dithiolenes have been studied theoretically. Based on these two systems, a systematic modification has been made by substituting neutral and zwitterionic donor-acceptor groups at the aryl (phenyl and thenyl) ring to enlarge their NLO responses. Among the four designed systems, the zwitterionic donor-acceptor group significantly reduces the HOMO-LUMO energy gap, resulting in an enormous increase in the first hyperpolarizability (β) values. To judge their high NLO response, transition dipole moment (TDM) density values have been plotted and it has been found that electron dissipation occurs from one donor part to the acceptor part with a high Δr index value. It should be noted that the high Δr index values are a quantitative measurement to understand the type of transitions, and we noticed that a charge transfer transition occurs in the case of zwitterionic systems. Hence, a relationship between the first hyperpolarizability and TDM has been established. In order to highlight the NLO active segment in a molecule, a density analysis has also been done. We anticipate that as our designed systems possess high β values, they should have significance in optical...Continue Reading

References

Nov 15, 2002·Chemical Communications : Chem Comm·Cristina Pozo-GonzaloMichael B Hursthouse
Sep 17, 2004·Journal of the American Chemical Society·Robert K SzilagyiEdward I Solomon
Sep 21, 2005·Accounts of Chemical Research·Olivier Maury, Hubert Le Bozec
Apr 12, 2007·Dalton Transactions : an International Journal of Inorganic Chemistry·Kallol RayFrank Neese
Jun 4, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Peter J SkabaraWilliam Clegg
Aug 7, 2008·The Journal of Chemical Physics·Kyrill Yu SuponitskyArtëm E Masunov
Jun 17, 2011·Physical Chemistry Chemical Physics : PCCP·Junki NagakuboTakehiko Mori
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Jan 31, 2013·Journal of the American Chemical Society·Tetsuya KambeHiroshi Nishihara
Jul 9, 2013·Journal of Chemical Theory and Computation·Ciro A GuidoCarlo Adamo
Mar 15, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Esther DelgadoFélix Zamora

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Methods Mentioned

BETA
NMR

Software Mentioned

INDO
Multiwfn
Gaussian

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