Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime

Ramalingam, S.; Karabacak, M.; Periandy, S.; Puviarasan, N.; Tanuja, D.

doi:10.1016/j.saa.2012.03.090

Cited by 93 publications

(32 citation statements)

References 34 publications

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“…The total molecular dipole moment (l tot ) and the first order hyperpolarizability are 1.3378 Debye and 4.259.3883 Â 10 À30 esu respectively and are depicted in Table 3. Total dipole moment of title molecule is nearly equal to urea and the first order hyperpolarizability of title molecule greater than that of urea (l tot and b 0 urea are 1.5256 Debye and 0.7803 Â 10 À30 esu [46] respectively, obtained by B3LYP/6-311++G(d,p) method.…”

Section: Non-linear Optical Propertiesmentioning

confidence: 99%

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Govindasamy

Gunasekaran

2015

Journal of Molecular Structure

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Section: Non-linear Optical Propertiesmentioning

confidence: 99%

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Govindasamy

Gunasekaran

2015

Journal of Molecular Structure

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“…where , , and are the components of tot along the , , and axes, respectively [23,25,26]. From the components of the tot tensor, the values of , , and are calculated as follows:…”

Section: Computational Details and Backgroundmentioning

confidence: 99%

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

Nkungli

Ghogomu

2016

Journal of Theoretical Chemistry

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Nonlinear optical (NLO) properties of organic and metal-organic materials are of considerable interest to emerging optoelectronic and photonic technologies. Much work has been carried out on the former materials but the latter ones have received less attention till date. Herein, a density functional theory (DFT) study on the combined effects of transition metal chelation and solvent polarity on the first hyperpolarizability ( tot ) of 4-methoxyacetophenone thiosemicarbazone (MAPTSC) is reported. MAPTSC exhibits a tautomeric form with higher optical nonlinearity rendering its NLO response in polar solvents potentially switchable. Our results have revealed significant modifications of the first hyperpolarizability of MAPTSC upon complexation with different transition metal chlorides in the presence of solvents with varying dielectric constants. Therefore, its second-order NLO response is highly tunable by the synergy of transition metal chelation and solvent polarity. MAPTSC and its Zn(II) and Pt(II) chloride complexes are promising NLO materials because their gas-phase tot values are larger than those of the prototype push-pull molecules, paranitroaniline (PNA) and urea, by factors of about 1. 40-1.76 and 19.57-37.24, respectively; these factors greatly increase in polar solvent medium. Moreover, they possess high optical transparencies in the visible region of the electromagnetic spectrum which mitigate transparency/nonlinearity trade-offs, thereby increasing the likelihood of broad band NLO response.

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“…Therefore, it is directly related to the chemical bonds present in the molecule. It affects many parameters of the molecule such as its dipole moment, polarizability, electronic structure and more properties of molecular system (Ramalingam et al, 2012). The total atomic charges of adenine, cytosine, guanine and thymine obtained by Mulliken population analysis with RHF/ 6-31+G, DFT (B3LYP and LSDA)6-31+G and MP2/6-31+G methods are listed in Tables 17-20 respectively.…”

Section: Mulliken Atomic Chargesmentioning

confidence: 99%

DFT, RHF and MP2 based study of the thermodynamic, electronic and non-optical properties of DNA nucleobases

Gidado¹,

Abubakar²,

Shariff³

2017

Bayero J. Pure App. Sci.

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Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime

Cited by 93 publications

References 34 publications

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

DFT, RHF and MP2 based study of the thermodynamic, electronic and non-optical properties of DNA nucleobases

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