Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on crotonaldehyde by ab initio and DFT methods

Jayaprakash, Anitha; Arjunan, V.; Jose, Sujin P.; Mohan, S.

doi:10.1016/j.saa.2011.08.054

Cited by 45 publications

(28 citation statements)

References 31 publications

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“…The electron negativity of oxygen atom is constantly stronger than the carbon atom , the CHO electron clouds in TCA tends to atomic oxygen. The CHO in TCA is always active and the CC bond displays obviously polarization property . Therefore, the above analyses show that the OH at B benzene ring of Res may be interacted with the CHO in TCA.…”

Section: Resultsmentioning

confidence: 86%

Spectroscopic evidences of toxic trans‐crotonaldehyde trapped and transformed by resveratrol to prevent the damage of mitochondrial DNA

Chen

et al. 2017

IUBMB Life

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The purpose of this study is to probe the spectroscopic evidences of toxic trans-crotonaldehyde (TCA) trapped and transformed by resveratrol (Res) to prevent the damage of mitochondrial DNA. In aldehyde dehydrogenase (ALDH) at the different pH or mitochondria, the spectroscopic characteristics of TCA trapped and transformed by Res were observed by means of both UV-vis and Raman spectra. When Res interacted with TCA, TCA peak at 316 nm immediately disappeared while Res main peak at 305 nm and shoulder peak at 320 nm were dramatically changed, Raman peaks of TCA at 1,688 cm assigned to CHO and 1,641 cm affiliated to CC were strikingly shifted, Raman peaks of Res itself were significantly displaced or disappeared, especially in mitochondria and ALDH at different pH. The active groups of Res were the OH at C and C . The results of theoretical calculations are in agreement on the whole with the experimental data. The Res plays undoubtedly an important role via the structural change in TCA. The toxic CHO of TCA was effectively trapped and transformed by Res by means of itself OH at C and C . The mitochondrial alkaline microenvironment and ALDH promoted the elimination of toxic TCA. © 2017 IUBMB Life, 69(7):500-509, 2017.

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Section: Resultsmentioning

confidence: 86%

Spectroscopic evidences of toxic trans‐crotonaldehyde trapped and transformed by resveratrol to prevent the damage of mitochondrial DNA

Chen

et al. 2017

IUBMB Life

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“…The electron negativity of the oxygen atom is stronger than the carbon atom, the ―CHO electron clouds in TCA tends to atomic oxygen. The ―CHO in TCA is always active and the CC bond displays obviously polarization property . Therefore, the above analysis shows that the S―S―S, CC, and C―S in DATS may be interacted with the CC and ―CHO in TCA.…”

Section: Resultsmentioning

confidence: 99%

“…And the measured Raman spectrum of TCA is shown in Fig. b . The strong peak locating at 1688 cm −1 and 1641 cm −1 are assigned to the ―CHO and CC stretching, respectively.…”

Section: Resultsmentioning

confidence: 99%

Raman spectroscopic characteristics of diallyl trisulfide acting on trans‐crotonaldehyde

Chen

Cheng

et al. 2015

J Raman Spectroscopy

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In this paper, the molecular mechanism of diallyl trisulfide (DATS) on trans-crotonaldehyde (TCA) was studied by UV-vis absorption and Raman spectroscopies combining with density functional theory calculations. Experimental results indicate that the introduction of DATS can not only make the maximum absorption peak of TCA shift 15 nm, but also obviously alter the Raman vibrational frequency of aldehyde (-CHO). In addition, the Raman intensity of TCA decreased significantly, especially in the presence of mitochondria. Our theoretical calculations reproduce fairly well the experimental data.

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“…The details of the computed properties of the G-SiO 2 clusters are also given in Table 1. 61 Thus, we paid special attention to the states in the vicinity of the fundamental band gap because of their importance for the charge carrier transport from guanine to SiO 2 . E SiO 2 and E G are the total energies of the individual SiO 2 clusters and guanine, respectively.…”

Section: Characterization Methodsmentioning

confidence: 99%

Experimental and first-principles investigation of the adsorption and entrapping of guanine with SiO₂clusters of sol–gel silicate material for understanding DNA photodamage

Chandraboss

Karthikeyan

Senthilvelan

2015

Phys. Chem. Chem. Phys.

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We report a first principles density functional theoretical (DFT) investigation of guanine (G) adsorption onto SiO2 clusters, viz., Si2O4, Si3O6, Si4O8 and Si5O10 in terms of geometry, binding energy (EB), binding site, energy gap (Eg), and electronic and spectral properties. Guanine entrapped within a Si9O18 cluster was also studied in terms of geometry, energy gap (Eg), electronic and spectral properties. We observed that the most stable forms of the cluster were Si5O10 and Si9O18. Guanine adsorbed onto SiO2 (G-SiO2) and guanine entrapped within SiO2 (GE-SiO2) were analyzed by the B3LYP/LanL2DZ method. The HOMO-LUMO energies illustrate that charge transfer from ligand to metal (L → M) occurs in G-SiO2 clusters as guanine to SiO2. The composite of guanine with nanostructured silica material was prepared by simple precipitation and chemical sol-gel processes. The prepared G-SiO2 and GE-SiO2 composites were characterized by FT-IR and FE-SEM with EDX analysis. The resulting experimental evidence is included for better understanding the guanine adsorption and entrapment. The adsorption and entrapping of G-SiO2 and GE-SiO2 was also confirmed by UV-vis spectroscopy. Experimental results are compared with the DFT results. Furthermore, the sol-gel silicate material used to protect the DNA base (guanine) from UVA-irradiation has been highlighted.

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Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on crotonaldehyde by ab initio and DFT methods

Cited by 45 publications

References 31 publications

Spectroscopic evidences of toxic trans‐crotonaldehyde trapped and transformed by resveratrol to prevent the damage of mitochondrial DNA

Spectroscopic evidences of toxic trans‐crotonaldehyde trapped and transformed by resveratrol to prevent the damage of mitochondrial DNA

Raman spectroscopic characteristics of diallyl trisulfide acting on trans‐crotonaldehyde

Experimental and first-principles investigation of the adsorption and entrapping of guanine with SiO₂clusters of sol–gel silicate material for understanding DNA photodamage

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Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on crotonaldehyde by ab initio and DFT methods

Cited by 45 publications

References 31 publications

Spectroscopic evidences of toxic trans‐crotonaldehyde trapped and transformed by resveratrol to prevent the damage of mitochondrial DNA

Spectroscopic evidences of toxic trans‐crotonaldehyde trapped and transformed by resveratrol to prevent the damage of mitochondrial DNA

Raman spectroscopic characteristics of diallyl trisulfide acting on trans‐crotonaldehyde

Experimental and first-principles investigation of the adsorption and entrapping of guanine with SiO2clusters of sol–gel silicate material for understanding DNA photodamage

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Experimental and first-principles investigation of the adsorption and entrapping of guanine with SiO₂clusters of sol–gel silicate material for understanding DNA photodamage