Theoretical Investigation of Photomagnetic Properties of Oxoverdazyl-Substituted Pyrenes
DSpace at IIT Bombay
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Title |
Theoretical Investigation of Photomagnetic Properties of Oxoverdazyl-Substituted Pyrenes
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Creator |
SADHUKHAN, T
HANSDA, S PAL, AK VENKATAKRISHNA, GV LATIF, IA DATTA, SN |
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Subject |
INTRAMOLECULAR MAGNETIC INTERACTION
DENSITY-FUNCTIONAL THEORY TRANSITION-METAL DIMERS SPECTROSCOPIC PROPERTIES COORDINATION-COMPOUNDS MOLECULAR DEVICES SPIN ALIGNMENT HARTREE-FOCK DIARYLETHENE DIRADICALS |
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Description |
We have investigated the ground state spin of 10 pairs of possible photochromic diradical isomers by quantum chemical methods. Dihydrogen pyrenes and dinitrile pyrenes have been chosen as spacers with radical centers attached at (1,7) and (1,8) locations. Oxoverdazyl has served as a radical center, and both C and N linkages have been investigated. Triplet molecular geometries have been optimized at the UB3LYP/6-311G(d,p) level. Single-point calculations on triplet and broken symmetry states have been performed using the 6-311++G(d,p) basis set. Careful designs have led to the prediction of strongly coupled dihydropyrene (DHP) isomers, and the cyclophenadiene (CPD) isomers have always been found as weakly coupled. The effect of the functional M06-2X has been investigated. Calculated TDDFT spectra have been sufficient to guarantee photochromism of the designed diradicals. It has been estimated that compounds of diradicals with large coupling constants in the DHP form would show a pronounced change in molar susceptibility on photoconversion. This has led us to identify two molecules that can serve as a photomagnetic switch at room temperature.
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Publisher |
AMER CHEMICAL SOC
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Date |
2014-10-15T10:49:28Z
2014-10-15T10:49:28Z 2013 |
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Type |
Article
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Identifier |
JOURNAL OF PHYSICAL CHEMISTRY A, 117(36)8609-8622
http://dx.doi.org/10.1021/jp402756j http://dspace.library.iitb.ac.in/jspui/handle/100/14787 |
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Language |
en
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