Physicochemical and DFT studies on new organic Bis-(2-amino-6-methylpyridinium) succinate monohydrate good quality single crystal for nonlinear optical applications

Kaliammal, R.; Sudhahar, S.; Parvathy, G.; Velsankar, K.; Sankaranarayanan, K.

doi:10.1016/j.molstruc.2020.128069

Cited by 37 publications

(5 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In order to grow a single crystal with good optical quality, details on the solubility of the material are a must. 21 To evaluate it, solubility studies were carried out. The solubility of the synthesized DMSB powder was measured at different temperatures (30–50 °C).…”

Section: Experimental Methodsmentioning

confidence: 99%

A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium⁺ bromide⁻ (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties

Vinayagamoorthy,

Rani,

Kalainathan

et al. 2023

RSC Adv.

View full text Add to dashboard Cite

show abstract

Section: Experimental Methodsmentioning

confidence: 99%

A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium⁺ bromide⁻ (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties

Vinayagamoorthy,

Rani,

Kalainathan

et al. 2023

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…The decomposition takes place because of the liberation of volatile materials such as N, CO, and CH. [56,57] The thermal analysis shows that the good thermal stability of 5MIC crystal can be used for NLO applications below 150 °C. [55]…”

Section: Thermal Analysismentioning

confidence: 99%

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Karthika,

Senthilkumar,

Dhivya

et al. 2023

Cryst. Res. Technol.

View full text Add to dashboard Cite

An organic 5‐methyl‐1H‐imidazole‐3‐ium‐4‐carboxybutanoate (5MIC) co‐crystal is grown by slow evaporation solution growth technique (SEST) at room temperature. The 5MIC is synthesized using 4‐methylimidazole and glutaric acid in a 1:1 ratio using methanol as a solvent. The 5MIC crystal lattice parameters are identified using single‐crystal X‐ray diffraction analysis. The experimental X‐ray diffraction (XRD) and DFT structural parameter values have good correlations. The intermolecular interactions of the 5MIC crystal are found using Hirshfeld surface and 2D fingerprint plots. The computed C–N stretching vibration of the imidazole ring is observed at 1498, 1233, and 1064 cm−1. The HOMO is located on 4‐methylimidazole moiety of 5MIC molecule. Densities of state are used to find out the molecular orbital compositions of the 5MIC molecule. Mulliken analysis shows that the C13 (−0.86) atom has the lowest negative charge. The MEP surface color coded of 5MIC lies between 7.950 e−3 and −7.950 e−3. The 5MIC molecule has four types of intermolecular transitions. The first‐order hyperpolarizability (β) value of 5MIC molecule is 5.48×10−30 esu. The 5MIC crystal is thermaly stable up to 146 °C. The photoluminescence emission is observed from 400 to 600 nm. The 5MIC crystal shows SHG characteristics.

show abstract

“…[63] Therefore, the HOMO orbit determines the electronic gain and loss and transfer ability of molecules and determines the important chemical properties such as the orientation of intermolecular reactions. [64] The difference in energy and energy level is Figure S8). It can be seen from the figure that the HOMO, LUMO of the Co (II) complex, and the electron clouds in the adjacent orbits are mostly distributed locally.…”

Section: Density Functional Theory Calculation Of the Three Metal Cmentioning

confidence: 99%

Investigation of mononuclear, dinuclear, and trinuclear transition metal (II) complexes derived from an asymmetric Salamo‐based ligand possessing three different coordination modes

Bian

Wang

et al. 2020

Applied Organom Chemis

View full text Add to dashboard Cite

A new asymmetric Salamo-based ligand H 2 L was synthesized using 3-tert-butyl-salicylaldehyde and 6-methoxy-2-[O-(1-ethyloxyamide)]-oxime-1-phenol. By adjusting the ratio of the ligand H 2 L and Cu (II), Co (II), and Ni (II) ions, mononuclear, dinuclear, and trinuclear transition metal (II) complexes, [Cu(L)], [{Co(L)} 2 ], and [{Ni(L)(CH 3 COO)(CH 3 CH 2 OH)} 2 Ni] with the ligand H 2 L possessing completely different coordination modes were obtained, respectively. The optical spectra of ligand H 2 L and its Cu (II), Co (II) and Ni (II) complexes were investigated. The Cu (II) complex is a mononuclear structure, and the Cu (II) atom is tetracoordinated to form a planar quadrilateral structure. The Co (II) complex is dinuclear, and the two Co (II) atoms are pentacoordinated and have coordination geometries of distorted triangular bipyramid. The Ni (II) complex is a trinuclear structure, and the terminal and central Ni (II) atoms are all hexacoordinated, forming distorted octahedral geometries. Furthermore, optical properties including UV-Vis, IR, and fluorescence of the Cu (II), Co (II), and Ni (II) complexes were investigated. Finally, the antibacterial activities of the Cu (II), Co (II), and Ni (II) complexes were explored. According to the experimental results, the inhibitory effect was found to be enhanced with increasing concentrations of the Cu (II), Co (II), and Ni (II) complexes.

show abstract

Physicochemical and DFT studies on new organic Bis-(2-amino-6-methylpyridinium) succinate monohydrate good quality single crystal for nonlinear optical applications

Cited by 37 publications

References 32 publications

A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium⁺ bromide⁻ (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties

A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium⁺ bromide⁻ (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Investigation of mononuclear, dinuclear, and trinuclear transition metal (II) complexes derived from an asymmetric Salamo‐based ligand possessing three different coordination modes

Contact Info

Product

Resources

About

Physicochemical and DFT studies on new organic Bis-(2-amino-6-methylpyridinium) succinate monohydrate good quality single crystal for nonlinear optical applications

Cited by 37 publications

References 32 publications

A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium+ bromide− (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties

A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium+ bromide− (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

Investigation of mononuclear, dinuclear, and trinuclear transition metal (II) complexes derived from an asymmetric Salamo‐based ligand possessing three different coordination modes

Contact Info

Product

Resources

About

A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium⁺ bromide⁻ (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties

A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium⁺ bromide⁻ (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties