An investigation on structural, vibrational and nonlinear optical behavior of 4b,9b-dihydroxy-7,8-dihydro-4bH-Indeno[1,2-b] Benzofuran-9,10(6H,9bH)-dione: A DFT study
A detailed theoretical quantum chemical study on 4b,9b-dihydroxy-7,8-dihydro-4bH-indeno[1,2-b] benzofuran-9,10(6H,9bH)-dione (Dihydroxy-Dihydro-Indeno-Benzofuran-Dione) has been discussed. The structure of the title molecule has been optimized and the structural parameters have been calculated by DF...
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| Published in | Journal of chemical sciences (Bangalore, India) Vol. 127; no. 12; pp. 2217 - 2223 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
New Delhi
Springer India
01.12.2015
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| Abstract | A detailed theoretical quantum chemical study on 4b,9b-dihydroxy-7,8-dihydro-4bH-indeno[1,2-b] benzofuran-9,10(6H,9bH)-dione (Dihydroxy-Dihydro-Indeno-Benzofuran-Dione) has been discussed. The structure of the title molecule has been optimized and the structural parameters have been calculated by DFT/B3LYP method with 6-311 ++G(d,p) basis set. The fundamental vibrational wavenumbers as well as their intensities were calculated and excellent agreement between observed and calculated wavenumbers has been achieved and was interpreted in terms of potential energy distribution analysis. The electronic properties such as HOMO and LUMO energies and associated frontier energy band gap were calculated. Thermodynamical parameters along with the nonlinear optical (NLO) behavior of the title molecule are also discussed. The lower value of frontier orbital energy gap and a higher value of dipole moment suggest that the title compound is highly reactive. The NLO behavior of the title compound has been achieved by dipole moment, polarizability and first static hyperpolarizability. The large value of hyperpolarizability
β
total
, indicates that the title molecule may serve as a good NLO material. The theoretical results were found to be in coherence with the measured experimental data.
Graphical Abstract
A detailed theoretical quantum chemical study on Dihydroxy-Dihydro-Indeno-Benzofuran-Dione, has been discussed along with HOMO, LUMO energies, energy band gap, nonlinear optical (NLO) and thermodynamical properties are discussed. |
|---|---|
| AbstractList | A detailed theoretical quantum chemical study on 4b,9b-dihydroxy-7,8-dihydro-4bH-indeno[1,2-b] benzofuran-9,10(6H,9bH)-dione (Dihydroxy-Dihydro-Indeno-Benzofuran-Dione) has been discussed. The structure of the title molecule has been optimized and the structural parameters have been calculated by DFT/B3LYP method with 6-311 ++G(d,p) basis set. The fundamental vibrational wavenumbers as well as their intensities were calculated and excellent agreement between observed and calculated wavenumbers has been achieved and was interpreted in terms of potential energy distribution analysis. The electronic properties such as HOMO and LUMO energies and associated frontier energy band gap were calculated. Thermodynamical parameters along with the nonlinear optical (NLO) behavior of the title molecule are also discussed. The lower value of frontier orbital energy gap and a higher value of dipole moment suggest that the title compound is highly reactive. The NLO behavior of the title compound has been achieved by dipole moment, polarizability and first static hyperpolarizability. The large value of hyperpolarizability
β
total
, indicates that the title molecule may serve as a good NLO material. The theoretical results were found to be in coherence with the measured experimental data.
Graphical Abstract
A detailed theoretical quantum chemical study on Dihydroxy-Dihydro-Indeno-Benzofuran-Dione, has been discussed along with HOMO, LUMO energies, energy band gap, nonlinear optical (NLO) and thermodynamical properties are discussed. |
| Author | HASAN, TANVEER MEHDI, SAYED HASAN MISRA, NEERAJ SINGH, P K GHALIB, RAZA MURAD |
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| Cites_doi | 10.1021/j100139a021 10.1017/CBO9781139170925 10.1002/(SICI)1097-461X(1996)57:1<123::AID-QUA14>3.0.CO;2-9 10.1103/PhysRev.136.B864 10.1016/S0006-3495(84)84234-4 10.1016/j.saa.2011.05.052 10.1063/1.464913 10.1039/p298700000s1 10.1002/(SICI)1097-461X(1996)57:5<959::AID-QUA16>3.0.CO;2-S 10.1155/2007/486281 10.1016/j.saa.2004.04.012 10.1063/1.456588 10.1016/j.molstruc.2011.09.026 10.1103/PhysRevB.37.785 10.1007/978-3-642-73309-3 10.1002/jcc.540030212 10.1007/s12043-007-0117-2 10.1007/s12043-007-0086-5 10.1002/9780470143582.ch2 10.1016/j.saa.2004.11.016 10.1080/00268970902821579 10.1103/PhysRev.126.1977 10.1155/2008/351845 10.1351/pac198759030455 10.1016/j.saa.2011.11.022 |
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| Title | An investigation on structural, vibrational and nonlinear optical behavior of 4b,9b-dihydroxy-7,8-dihydro-4bH-Indeno[1,2-b] Benzofuran-9,10(6H,9bH)-dione: A DFT study |
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