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Photomagnetic and nonlinear optical properties in cis‐trans green fluoroprotein chromophore coupled Bis‐imino nitroxide diradicals
Author(s) -
Bhattacharya Debojit,
Shil Suranjan,
Misra Anirban,
Bytautas Laimutis,
Klein Douglas J.
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24981
Subject(s) - chromophore , conformational isomerism , aromaticity , chemistry , density functional theory , computational chemistry , time dependent density functional theory , ground state , intersystem crossing , nitroxide mediated radical polymerization , singlet state , molecular physics , photochemistry , chemical physics , excited state , molecule , atomic physics , physics , polymer , organic chemistry , radical polymerization , copolymer
The current study extends an earlier investigation (Bhattacharya, et al., Phys. Chem. Chem. Phys. 2012, 14, 6905) to further explore various photomagnetic and optical properties of bis‐imino nitroxide, that is, (IN) 2 ‐based green fluorescent protein (GFP) chromophore coupled diradicals revealing new significant features. The conversion mechanisms of selected trans ‐isomers into their corresponding cis ‐conformers are discussed in detailed using a number of recently‐developed density functional theory (DFT) functionals based on the Minnesota suite of DFT‐models as well as using some other DFT functionals developed earlier. To provide a more in‐depth analysis of variations in magnetic properties as trans ‐conformers (singlet ground‐state) convert into their cis ‐analogues (triplet ground‐state), the changes in exchange magnetic coupling constants J are compared with the variation of the selected aromaticity indices. The aromaticity indices include the nuclear independent chemical shift [NICS(0)] values calculated at the center of ring structures and the harmonic oscillator model of aromaticity. Furthermore, the investigation of static nonlinear optical response properties in the (IN) 2 ‐based GFP chromophore coupled diradicals reveal unusually large static first hyperpolarizabilities for these systems which is highly significant for practical applications in optics and optoelectronics. © 2015 Wiley Periodicals, Inc.