| 000 | 02442nam a22002897a 4500 | ||
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| 003 | ZW-GwMSU | ||
| 005 | 20250321095119.0 | ||
| 008 | 250321b |||||||| |||| 00| 0 eng d | ||
| 022 | _a09743626 | ||
| 040 |
_aMSU _bEnglish _cMSU _erda |
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| 050 | 0 | 0 | _aQD31 JOU |
| 100 | 1 |
_aHasan,Tanveer _eauthor |
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| 245 |
_aAn 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 : _ba DFT study / _ccreated by Tanveer Hasan, Sayed Hasan Mehdi, Raza Murad Ghalib, P. K. Singh and Neeraj Misra |
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| 264 |
_aBangalore : _bSpringer, _c2015. |
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| 336 |
_2rdacontent _atext _btxt |
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| 337 |
_2rdamedia _aunmediated _bn |
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| 338 |
_2rdacarrier _avolume _bnc |
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| 440 |
_aJournal of chemical sciences _vVolume 127, number 12, |
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| 520 | 3 | _aA 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. | |
| 650 |
_aBenzofuran-dione _vFT-IR spectrum _xQuantum chemical calculations |
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| 700 | 1 |
_aMehdi, Sayed Hasan _eco author |
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| 700 | 1 |
_aGhalib, Raza Murad _eco author |
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| 700 | 1 |
_aSingh, P. K. _eco author |
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| 700 | 1 |
_aMisra, Neeraj _eco author |
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| 856 | _uhttps://doi.org/10.1007/s12039-015-0984-x | ||
| 942 |
_2lcc _cJA |
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| 999 |
_c169432 _d169432 |
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