Bis (thiourea) strontium chloride as promising NLO material: An experimental and theoretical study

Rajagopalan, N.R.; Krishnamoorthy, P.; Jayamoorthy, K.; P, Muthu Austeria

doi:10.1016/j.kijoms.2016.08.001

Cited by 26 publications

(3 citation statements)

References 24 publications

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“…Where qi, is the donor orbital occupancy, Ei and Ej are the diagonal elements, and F(i,j) is the off-diagonal NBO Fock matrix elements [30] . The results of the NBO analysis on the 1-(4-BP)DHCBN-3,8-D at the DFT/B3LYP/6-311++G(d,p) were interpreted in Table ST3 .…”

Section: Resultsmentioning

confidence: 99%

Studies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management

Ansari

Khanum

Bhat

et al. 2023

Journal of Molecular Structure

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Section: Resultsmentioning

confidence: 99%

Studies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management

Ansari

Khanum

Bhat

et al. 2023

Journal of Molecular Structure

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“…The interaction is evaluated using the fock matrix [ 42 ]. NBO analysis on 2CQ3CALD is carried out with B3LYP/6–311++ G (d, p) method [ 43 ]. Donor-acceptor pairings and donor-acceptor stabilization energy values are computed [ 44 , 45 ] and presented in Table 3 .…”

Section: Resultsmentioning

confidence: 99%

Vibrational spectroscopy, quantum computational and molecular docking studies on 2-chloroquinoline-3-carboxaldehyde

Saral

Sudha²,

Muthu³

et al. 2021

Heliyon

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The quantum mechanical density functional theory (DFT) approach was used to analyze vibrational spectroscopy for the title compound 2-chloroquinoline-3-carboxaldehyde, and the observations were compared to experimental results. B3LYP with the 6–311++ G (d, p) basis set produces the optimized molecular structure and vibrational assignments. The charge delocalization and hyper conjugative interactions were studied using NBO analysis. Fukui functions were used to determine the chemical reactivity of the examined molecule. The linear polarizability, first order polarizability, NLO and Thermodynamic properties are calculated. Additionally, Molecular electrostatic potential (MEP) and HOMO-LUMO are reported. Multi wavefunction analysis like ELF (Electron Localization Function) and LOL (Localized Orbital Locator) are analyzed. For the headline compound, drug-likeness properties were examined. Molecular docking analysis on the examined molecule are done to understand the biological functions of the headline molecule and the minimum binding energy, hydrogen bond interactions, are analyzed.

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“…In recent years, there are many thiourea based materials are reported with high second harmonic efficiency (SHG) than the commercial material potassium dihydrogen phosphate (KDP). The SHG efficiency of reported materials are bis(thiourea) ammonium nitrate (1.52 times > KDP) [3], bis(thiourea) cadmium formate (2 times > KDP) [20], bis(thiourea) zinc acetate (2 times > KDP) [21], bis(thiurea) zinc chloride (1.75 times > KDP) [22] and bis(thiourea) strontium chloride (BTSC) (1.54 times > KDP) [23].…”

Section: Introductionmentioning

confidence: 99%

Second and third order nonlinear optical, mechanical, surface characteristics of bis(thiourea) manganese chloride (BTMC) grown by slow cooling technique used for frequency conversion applications

Kubendiran¹,

Kumar²,

Moses³

et al. 2019

J Mater Sci: Mater Electron

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A semiorganic nonlinear optical (NLO) single crystal of bis(thiourea) manganese chloride (BTMC) is grown successfully by slow cooling technique using water as solvent at temperature 45 °C. The optically good quality crystal of BTMC was grown with dimension up to 8 × 8 × 2 mm 3 in a period of 2-3 weeks. The grown crystal crystallizes in orthorhombic crystal system which was confirmed by single crystal X-ray diffraction analysis. The various functional groups of BTMC were identified through FT-IR spectroscopic analysis. The lower cutoff wavelength of 280 nm was revealed from optical transmittance spectrum of UV. The mechanical behavior of BTMC crystal was analyzed by Vicker's microhardness study and also the various mechanical parameters were determined. Vickers micro hardness test revealed, the titular crystal belongs to harder material category. The SHG efficiency is estimated from Kurtz-Perry powder method and it found to be 0.33 times than the reference material. The dielectric behavior, photo conducting nature and surface properties have been analyzed for grown BTMC crystal. The presence of synthesized elements was confirmed by EDAX study. The third order nonlinear optical susceptibility (3) of the material is measured using Z-scan technique and it is found to be 5.1202 × 10 −14 esu.

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Bis (thiourea) strontium chloride as promising NLO material: An experimental and theoretical study

Cited by 26 publications

References 24 publications

Studies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management

Studies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management

Vibrational spectroscopy, quantum computational and molecular docking studies on 2-chloroquinoline-3-carboxaldehyde

Second and third order nonlinear optical, mechanical, surface characteristics of bis(thiourea) manganese chloride (BTMC) grown by slow cooling technique used for frequency conversion applications

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