Non-linear optical properties of novel fluorenyl derivatives—ab initio quantum chemical calculations

Thanthiriwatte, K. Sahan; Silva, K.M Nalin de

doi:10.1016/s0166-1280(02)00419-0

Cited by 443 publications

(148 citation statements)

References 14 publications

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“…Calculations of the polar properties (α and β) from the Gaussian output have been explained in detail previously [77], and DFT has been used extensively as an effective method to investigate organic NLO materials [78,79].…”

Section: Non-linear Optical Propertiesmentioning

confidence: 99%

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Evecen

Tanak

2016

Materials Science-Poland

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In this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

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Section: Non-linear Optical Propertiesmentioning

confidence: 99%

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Evecen

Tanak

2016

Materials Science-Poland

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“…NLO effects include saturable absorption (SA), reverse saturable absorption (RSA), second-harmonic generation (SHG), twophoton absorption (TPA), and optical limiting [8,9].…”

Section: Introductionmentioning

confidence: 99%

“…Molecules with 2 Journal of Theoretical Chemistry excellent NLO properties usually contain an electron-donor group (D) and an electron-acceptor group (A) linked through an intervening -conjugated framework, forming the socalled D--A structure or push-pull system [12,13]. Effective methods of enhancing the second-order NLO responses of materials involve increasing the donor-acceptor capabilities of D and A and increasing the length of the -conjugated pathway between them [2,9,14].…”

Section: Introductionmentioning

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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“…The NLO activity is characterized by the third rank tensor (β 0 ) described by a 3X3X3 matrix and can be reduced to 10 components from 27 components according to kleinmann symmetry 18,19,20 . From the table (3) it can be seen that the first hyper polarizability (β 0 ) of the studied oligomers increases with an increase in π -bridge.…”

Section: Nlo Propertiesmentioning

confidence: 99%

Unraveling the Role of Π - Conjugation in Thiophene Oligomers for Optoelectronic Properties by DFT/TDDFT Approach

Gajalakshmi¹,

Tamilmani

2016

Braz. arch. biol. technol.

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Non-linear optical properties of novel fluorenyl derivatives—ab initio quantum chemical calculations

Cited by 443 publications

References 14 publications

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

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

Unraveling the Role of Π - Conjugation in Thiophene Oligomers for Optoelectronic Properties by DFT/TDDFT Approach

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