Growth, hyperpolarizability, characterization and theoretical studies of NLO active tris(allylthiourea)mercury(II) chloride

Rajasekar, M.; Muthu, K.; Prasad, A. Aditya; Meenakshisundaram, Subbiah

doi:10.1016/j.molstruc.2014.12.084

Cited by 11 publications

(5 citation statements)

References 34 publications

(33 reference statements)

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“…Because compound 1 belongs to monoclinic crystal syngony, four nonzero α elements and six nonzero β and χ 2 elements are expected for the crystal class C 1h with the mirror plane perpendicular to y axis . Calculated values of β and χ 2 are comparable with organic nonlinear optical materials, such as naphthalene and azanaphtalene, 2,6‐dichloro‐4‐nitroaniline and others . The band gap values (BG) for the optimized structures in both space groups are at the level of wide band gap semiconductors (2 to 4 eV) …”

Section: Resultsmentioning

confidence: 83%

Raman spectroscopy and theoretic study of hyperpolarizability effect in diiodobutenyl‐bis‐thioquinolinium triiodide at low temperature

Yushina

Batalov

Барташевич

et al. 2017

J Raman Spectroscopy

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Various structural features, such as proton disorder or noncovalent interactions, determine the existence of switchable nonlinear optical properties under varying external conditions. Thus, for the single crystal of diiodobutenyl‐bis‐thioquinolinium triiodide with the bridge hydrogen atom, previously characterized under ambient conditions by C2/c symmetry, we have measured Raman spectra in the temperature range from 298 K down to 113 K. Variations in low‐wavenumber region of Raman spectra at temperatures below 153 K have been attributed to the change of the bridge hydrogen atom position in the [NHN]+ fragment, thus lowering the crystal symmetry from C2/c to Cc. Quantum chemical calculations in the solid state for noncentrosymmetric Cc structure predict high hyperpolarizability and second‐order electric susceptibilities, comparable to those of modern nonlinear optical materials. This indicates the emergence of nonlinear optical properties in the low‐temperature phase of the studied crystal. Copyright © 2017 John Wiley & Sons, Ltd.

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Section: Resultsmentioning

confidence: 83%

Raman spectroscopy and theoretic study of hyperpolarizability effect in diiodobutenyl‐bis‐thioquinolinium triiodide at low temperature

Yushina

Batalov

Барташевич

et al. 2017

J Raman Spectroscopy

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“…The ESP is due to a set of nuclei (Z A ) and the electronic density ρ (r) of the molecule is described .

ESP = \sum \frac{Z_{A}}{(||, R_{A} - normalr)} - \int \frac{ρ (r^{'}) {dr}^{'}}{(||, r^{'} - r^{'})}

where, Z A is the charge on nucleus A, located at R A . The electronic density is obtained from DFT/3–21G calculations.…”

Section: Resultsmentioning

confidence: 99%

“…where, Z A is the charge on nucleus A, located at R A [25]. The electronic density is obtained from DFT/3-21G calculations.…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

Crystal growth, characterization and Density functional theory computations of supramolecular N‐carbamothioyl acetamide

Prasad¹,

Meenakshisundaram²

2015

Crystal Research and Technology

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Single crystals of N‐carbamothioylacetamide (NCTA) were grown by slow evaporation technique at constant temperature. The structure is elucidated by single crystal XRD analysis. The studies reveal that the molecule is associated with accommodating weak C–O···H, N–H···O, N–H···S, C–H···N, C···C and H···H stacking interactions which are responsible for the formation and strengthening of supramolecular assembly. Inter‐ and intramolecular hydrogen bonding interactions exhibit supramolecular architecture in the crystal packing. Two different types of architecture, i.e., a column like packing, and cluster network type of infrastructure are observed. Hirshfeld surfaces and Fingerprint plots were used to locate and analyze the percentage of hydrogen bonding interactions. The various functional groups present in the molecule are confirmed by FT‐IR analysis. Density functional theory computations of the vibrational spectrum, molecular geometry, HOMO‐LUMO energy gaps, NBO and hyperpolarizability (β) were successfully evaluated. Facts concerning with the size, shape, charge density distribution and site of chemical reactivity of the molecule have been obtained by mapping electron density with electrostatic potential (ESP).

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“…The crystal structure geometry of the title compound was taken as the starting structure for gas phase geometry optimization [16]. The LANL2DZ pays a strong attention on transition metals as well as all electron basis sets for all other non-transition metals [14,[17][18][19][20]. The optimized geometry structure is shown in Fig.…”

Section: Computational Detailsmentioning

confidence: 99%

Experimental and computational investigation with Hirshfeld surface analysis of bis(glycine) strontium dichloride trihydrate

Anbarasan

Muppudathi²,

Jeyaperumal

2020

Materials Science-Poland

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Good-quality semiorganic single crystals of bis(glycine) strontium dichloride trihydrate (GSC) were grown by slow evaporation technique. The lattice parameters of the grown crystal were verified through single crystal X-ray diffraction. Besides, the crystallinity of the material was analyzed with powder X-ray diffraction. The fingerprint of functional groups of this material was analyzed by FT-IR technique. The UV transparency cutoff wavelength of GSC was found to be 240 nm and the crystal exhibited 80 % transmission in the entire visible region. All intermolecular and intramolecular interactions of the grown crystal were interpreted by Hirshfeld surface analysis, and the strength of the interactions was graphically illustrated by fingerprint graphs. The intramolecular charge transfers of the crystal were assessed through frontier molecular orbital analysis.

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Growth, hyperpolarizability, characterization and theoretical studies of NLO active tris(allylthiourea)mercury(II) chloride

Cited by 11 publications

References 34 publications

Raman spectroscopy and theoretic study of hyperpolarizability effect in diiodobutenyl‐bis‐thioquinolinium triiodide at low temperature

Raman spectroscopy and theoretic study of hyperpolarizability effect in diiodobutenyl‐bis‐thioquinolinium triiodide at low temperature

Crystal growth, characterization and Density functional theory computations of supramolecular N‐carbamothioyl acetamide

Experimental and computational investigation with Hirshfeld surface analysis of bis(glycine) strontium dichloride trihydrate

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