Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate

Pooventhiran, T.; Bhattacharyya, Utsab; Rao, Dewei; Chandramohan, Vivek; Karunakar, Prashantha; Irfan, Ahmad; Mary, Y. Sheena; Thomas, Renjith

doi:10.1007/s11224-020-01607-8

Cited by 51 publications

(7 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Considering the two dipolar organic solvents acetonitrile (ACN) and DMF with high and nearly similar dielectric constants [ 40 ] of 37.5 and 37.8 exhibit contrasting color and absorption spectral features with λ max of 592 nm and 728 nm, respectively. We investigated the spectral changes of the DSQ dye in the different ratio of binary solvent mixtures consisted of ACN and DMF and results are shown in Figure 2 c. The excited-state interactions such as change in the conformation, charge (electron/proton) transfer, and non-covalent interactions with solvent molecules such as van der Waals forces have been widely used to explain differential solvatochromic behavior in the functional organic molecules [ 41 , 42 , 43 , 44 , 45 , 46 ]. This contrasting solvatochromic behavior in these solvents can be explained considering the differential aggregation behavior of the DSQ dye taking dipole-dipole, and hydrogen bonding interactions between the dye and solvent molecules.…”

Section: Resultsmentioning

confidence: 99%

Synthesis and Characterization of Newly Designed and Highly Solvatochromic Double Squaraine Dye for Sensitive and Selective Recognition towards Cu2+

2022

View full text Add to dashboard Cite

Synthesis and characterization of a novel and zwitterionic double squaraine dye (DSQ) with a unique D-A-A-D structure is being reported. Contrary to the conventional mono and bis-squaraine dyes with D-A-D and D-A-D-A molecular frameworks reported so far, DSQ dye demonstrated strong solvatochromism allowing for the multiple ion sensing using a single probe by judicious selection of the suitable solvent system. The DSQ dye exhibited a large solvatochromic shift of about 200 nm with color changes from the visible to NIR region with metal ion sensitivity. Utilization of a binary solvent consisted of dimethylformamide and acetonitrile (1:99, v/v), highly selective detection of Cu2+ ions with the linearity range from 50 μM to 1 nM and a detection limit of 6.5 × 10−10 M has been successfully demonstrated. Results of the Benesi–Hildebrand and Jobs plot analysis revealed that DSQ and Cu2+ ions interact in the 2:1 molecular stoichiometry with appreciably good association constant of 2.32 × 104 M−1. Considering the allowed limit of Cu2+ ions intake by human body as recommended by WHO to be 30 μM, the proposed dye can be conveniently used for the simple and naked eye colorimetric monitoring of the drinking water quality.

show abstract

Section: Resultsmentioning

confidence: 99%

Synthesis and Characterization of Newly Designed and Highly Solvatochromic Double Squaraine Dye for Sensitive and Selective Recognition towards Cu2+

2022

View full text Add to dashboard Cite

show abstract

“…NCI analysis consists of 2D reduced density graphs (RDG) and 3D isosurfaces. NCI analysis provides in-depth knowledge for distinguishing weak van der Waals interactions, hydrogen bond interactions, and repulsive steric interactions within a system [65,66]. The scatter graphs used to assess molecular stability in suggested complexes are shown in figure 8.…”

Section: Non-covalent Interaction (Nci) Analysismentioning

confidence: 99%

Theoretical study of [3⁶]adamanzane (3⁶Adz) based alkalides with remarkable non-linear optical properties

Rasool¹,

Zahid²,

Elmushyakhi³

et al. 2023

Phys. Scr.

View full text Add to dashboard Cite

Herein, a series of 36Adamanzane (stable C-N bond) based alkalides possessing alkaline earth metal cation complexed by the 36Adz cage has been designed and studied with theoretical tools. All suggested complexes are within the range of effective NLO materials such as red-shifted λmax (1080 – 1241 nm), narrowed Eg (1.74 to 2.31 eV), lowered Eopt (0.9945– 1.1485 eV), enhanced ∆μ (5.3873-6.2544 au), ameliorated α_O (454.20 – 1400.34 au) and β_O (801301.48 – 819800.06 au) as compared to pure 36Adz (Eg = 10.2 eV, λmax = 179 nm, Eopt = 6.9217, α_O = 241.64 and β_O = 0.02 au). All of the aimed complexes have substantially large α_O as well as β_O values. NBO charges investigations reveal that one of the s-electrons has migrated from the inside metal atom to the outer one, resulting in not only alkalide characteristics but also significant NLO responses for the targeted compounds. This research is useful in the development of new types of excess electron compounds. The findings presented in this study may have implications for future research on high-performance NLO materials, as well as give important references for future research on various alkalides including non-alkali cations.

show abstract

“…Satistical distributions of amino acids in protein crystal structure can be studied from Ramachandra plot. In present study the Pass online bio activity predictor [32,33] is used to find the inhibition activity of the MBF compound. The protein 4FPR is chosen study the PL interaction and it is subjected to find the quality of protein.…”

Section: Ramachandran Plotmentioning

confidence: 99%

In Silico Drug Evaluation and Drug Research of Bioactive Molecule Methyl 4-Bromo-2-Fluorobenzoate

Julie¹,

Prabhu²,

Asif³

et al. 2021

Ankara Universitesi Eczacilik Fakultesi Dergisi

View full text Add to dashboard Cite

show abstract

Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate

Cited by 51 publications

References 37 publications

Synthesis and Characterization of Newly Designed and Highly Solvatochromic Double Squaraine Dye for Sensitive and Selective Recognition towards Cu2+

Synthesis and Characterization of Newly Designed and Highly Solvatochromic Double Squaraine Dye for Sensitive and Selective Recognition towards Cu2+

Theoretical study of [3⁶]adamanzane (3⁶Adz) based alkalides with remarkable non-linear optical properties

In Silico Drug Evaluation and Drug Research of Bioactive Molecule Methyl 4-Bromo-2-Fluorobenzoate

Contact Info

Product

Resources

About

Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate

Cited by 51 publications

References 37 publications

Synthesis and Characterization of Newly Designed and Highly Solvatochromic Double Squaraine Dye for Sensitive and Selective Recognition towards Cu2+

Synthesis and Characterization of Newly Designed and Highly Solvatochromic Double Squaraine Dye for Sensitive and Selective Recognition towards Cu2+

Theoretical study of [36]adamanzane (36Adz) based alkalides with remarkable non-linear optical properties

In Silico Drug Evaluation and Drug Research of Bioactive Molecule Methyl 4-Bromo-2-Fluorobenzoate

Contact Info

Product

Resources

About

Theoretical study of [3⁶]adamanzane (3⁶Adz) based alkalides with remarkable non-linear optical properties