Experimental and theoretical investigation of 5-para-nitro-benzylidene-thiazolidine-2-thione-4-one molecule

Pı̂rnău, Adrian; Chiş, Vasile; Szabó, László; Cozar, O.; Vasilescu, Marius; Oniga, Ovidiu; Varga, Richard A.

doi:10.1016/j.molstruc.2008.12.044

Cited by 7 publications

(2 citation statements)

References 60 publications

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“…Pîrna et al [80] have reported molecular structure and relative energies of the three possible tautomers of thiazolidine by DFT calculations and it was reported that will form the thione 56 tautomer is most stable in gas-phase and also inside water and dimethyl sulfoxide.…”

Section: Density Functional Theory (Dft) Review Of Thiazolidinonementioning

confidence: 99%

Green Synthesis, Biological Evaluation and DFT Calculations of Thiazolidinone Derivatives – A Review

P¹,

M²,

Santhanalakshmi³

et al. 2019

Asian J Pharm Clin Res

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In the new millennium, we have novel biological targets which are defined at the molecular level, which have incredible success in comprehending human illness. On the other hand, the drug design processes are largely including pharmaceutical research study, scientific intuition, reaction and expertise to drive. Final thoughts attracted from this analysis can perform crucial function shaping the way our team believe concerning existing as well as future projects. With its origins rooted in natural synthesis as well as medicinal chemistry, heterocyclic compounds are existed themselves as a fundamental department of organic chemistry. IUPAC defined “cyclic compounds possessing ring members with atoms of at least two distinct elements" 1. Heterocyclic ring structures are core substances made up of components aside from carbon, where one of the most usual substituents is oxygen, nitrogen as well as sulphur 2, 3. According to the heteroatom(s) existing in the ring structure, heterocyclic could be recorded as oxygen, nitrogen or sulfur based and within each and every class of compound is based on the size of the ring structure, determined by the total number of atoms 4. The type and size of the ring structures, as one with the substituent groups of the core scaffold, impact is strongly on the physico-chemical properties 5. Heating responses with conventional devices, such as oil bath and also home heating mantles, are not only slow, yet additionally it produces a hot surface area on the reaction vessel where reagents, items and substrates are frequently disintegrate after at some time. Microwave power alternatively, is brought right into the chemical reactor from another location and travels through the walls of the response vessel, warming the catalysts and solvents directly. Microwave dielectric heating drives chain reactions by manipulating the benefit of the potential of some solids and liquids to change electromagnetic radiation into warm. Recently, a new technique has actually concerned the leading edge of chemical investigation, that is, microwave dielectric heating. In a similar method to the introduction of the isomantle, this technical advancement will no question need an adjustment in the drug store's mind set. In the future, the drug store will make use of fast blasts of microwave power to heat and also increase chemical reactions, as opposed to an alternate application in the very first circumstances for the mantle or hot plate. High-speed synthesis with microwaves has actually attracted a significant quantity of rate of interest in most recent years 6. Considering that, the very first reports on the usage of microwave home heating by Gedye and also Giguere / Majetich groups in speeding up organic chemical conversion in 1986, far more than 2,000 write-ups have been released in the area of Microwave Assisted Organic Synthesis 7, 8.

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Section: Density Functional Theory (Dft) Review Of Thiazolidinonementioning

confidence: 99%

Green Synthesis, Biological Evaluation and DFT Calculations of Thiazolidinone Derivatives – A Review

P¹,

M²,

Santhanalakshmi³

et al. 2019

Asian J Pharm Clin Res

View full text Add to dashboard Cite

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“…Although (limited) information can be found regarding the IR spectra of Rd and its derivatives, the reports lack detailed assignments of vibrational bands 10, 11. Recently, experimental (IR, Raman and NMR spectroscopies and X‐ray diffraction) techniques coupled with quantum chemical calculations based on DFT have been used for the structural and electronic characterization of 5‐ para ‐nitro‐benzylidene‐thiazolidine‐2‐thione‐4‐one 12…”

Section: Introductionmentioning

confidence: 99%

A vibrational spectroscopic investigation of rhodanine and its derivatives in the solid state

Jabeen

Dines

Leharne

et al. 2010

J Raman Spectroscopy

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Raman and infrared spectra are reported for rhodanine, 3-aminorhodanine and 3-methylrhodanine in the solid state. Comparisons of the spectra of non-deuterated/deuterated species facilitate discrimination of the bands associated with N-H, NH 2 , CH 2 and CH 3 vibrations. DFT calculations of structures and vibrational spectra of isolated gas-phase molecules, at the B3-LYP/cc-pVTZ and B3-PW91/cc-pVTZ level, enable normal coordinate analyses in terms of potential energy distributions for each vibrational normal mode. The cis amide I mode of rhodanine is associated with bands at ∼1713 and 1779 cm −1 , whereas a Raman and IR band at ∼1457 cm −1 is assigned to the amide II mode. The thioamide II and III modes of rhodanine, 3-aminorhodanine and 3-methylrhodanine are observed at 1176 and 1066/1078; 1158 and 1044; 1107 and 984 cm −1 in the Raman and at 1187 and 1083; 1179 and 1074; 1116 and 983 cm −1 in the IR spectra, respectively.

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NIR-Raman spectrum and DFT calculations of okadaic acid DSP marine biotoxin microprobe

Pinzaru

Muller

Todor

et al. 2016

J. Raman Spectrosc.

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Commercially available diarrhetic shellfish poisoning (DSP) marine toxins are limited to micrograms samples invisible to the naked eye or in small amounts of micromole concentration solutions that are not suitable for normal Raman spectroscopy. As the Raman‐derived techniques are increasingly employed in various detection schemes of harmful substances, Raman spectra of the target compounds are essential for molecular recognition, detection and sensing reasons. Using a new μ‐RIM™ stainless steel hydrophobic substrate, we recorded near‐infrared micro‐Raman spectrum of okadaic acid (OA), a DSP marine biotoxin from 75 µg recrystallized toxin after drop coating deposition. Excitation with the 785‐nm line allowed the recovery and assembling of the Raman spectrum over the 100–3200 cm−1 spectral range on several OA microparticles, while the 532‐nm line excited the fluorescence emission that hampered the Raman signal. Density functional theory calculations were conducted on the isolated species both in gas phase and in ethanol solution to accurately assess and interpret the experimentally observed Raman bands. A good correlation between the experimental and theoretical Raman bands allowed for a reliable vibrational Raman assignment. Owing to the molecular geometry with intramolecular hydrogen bonds, the CC conjugated systems together with the methyl groups exhibited dominant OA Raman bands. Unlike domoic acid, an amnesic shellfish poisoning toxin whose carboxyl group showed the most intense Raman band, OA Raman characteristic band was not assigned to carboxyl group. Copyright © 2016 John Wiley & Sons, Ltd.

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Experimental and theoretical investigation of 5-para-nitro-benzylidene-thiazolidine-2-thione-4-one molecule

Cited by 7 publications

References 60 publications

Green Synthesis, Biological Evaluation and DFT Calculations of Thiazolidinone Derivatives – A Review

Green Synthesis, Biological Evaluation and DFT Calculations of Thiazolidinone Derivatives – A Review

A vibrational spectroscopic investigation of rhodanine and its derivatives in the solid state

NIR-Raman spectrum and DFT calculations of okadaic acid DSP marine biotoxin microprobe

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