Molecular structure, spectral investigation (1H NMR, 13C NMR, UV–Visible, FT-IR, FT-Raman), NBO, intramolecular hydrogen bonding, chemical reactivity and first hyperpolarizability analysis of formononetin [7-hydroxy-3(4-methoxyphenyl)chromone]: A quantum chemical study

Srivastava, Anubha; Mishra, Rashmi; Kumar, Sandeep; Dev, Kapil; Tandon, Poonam; Maurya, Rakesh

doi:10.1016/j.molstruc.2014.11.070

Cited by 40 publications

(19 citation statements)

References 80 publications

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“…It can be observed that the absorbance intensity of all the amide I bands for RAP decreased as the temperature increased from 25 to 80 °C (Figure A), whereas that for RAPE exhibited unobvious changes (Figure C). However, there are a few differences seen at the band of 1010 and 2000 cm −1 , which could be attributed to the C–C structure of the protein (Srivastava and others ); therefore, the transmittance at 1010 and 2000 cm −1 showed a difference between RAP and RAPE and maybe because of the skeletal vibration of C–C of the protein which was influenced by the H‐bonds and van der Waals forces. These results also demonstrated that the conformation of RAPE might change as a result of the EGCG binding.…”

Section: Resultsmentioning

confidence: 97%

Thermal Stability Improvement of Rice Bran Albumin Protein Incorporated with Epigallocatechin Gallate

Zhou

Liu

et al. 2017

Journal of Food Science

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Rice bran albumin protein (RAP) is sensitive to thermal changes and tends to degrade when exposed to high-temperature processing. In this work, RAP-epigallocatechin-3-gallate (EGCG) complex (RAPE) was prepared and the thermal stability was evaluated. Fluorescence results showed that EGCG could interact with RAP with a binding number n of 0.0885:1 (EGCG:RAP, w/w) and a binding constant K of 1.02 (± 0.002) ×10 /M, suggesting both hydrogen bonding and van der Waals forces played an important role. FTIR analysis demonstrated that EGCG could induce secondary structural changes in RAP above a ratio of 1.6:1 (EGCG:RAP, w/w). Interestingly, the secondary structure changes of RAPE at different temperatures (25, 50, 60, 70, and 80 °C) were inhibited compared with that for RAP, suggesting RAPE was more resistant and stable to the heat treatment. In addition, a dense porous structure of RAPE was achieved due to the EGCG binding after thermal treatment. Furthermore, the T temperature of RAPE increased significantly from 64.58 to 74.16 °C and the enthalpy also increased from 85.53 to 138.52 J/g with a mass ratio increasing from 0 to 3.2 (EGCG:RAP, w/w), demonstrating the thermal stability of RAPE. In addition, the valine, methionine, and lysine content in RAPE were significantly higher than RAP following 80 °C treatment for 20 min (P < 0.05), exhibiting enhanced amino acid profiles, which might be due to EGCG-RAP interactions and microenvironment changes around relevant amino acids. These findings demonstrate that EGCG has the potential to improve the thermal stability of sensitive proteins and is beneficial for usage in the food industry.

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Section: Resultsmentioning

confidence: 97%

Thermal Stability Improvement of Rice Bran Albumin Protein Incorporated with Epigallocatechin Gallate

Zhou

Liu

et al. 2017

Journal of Food Science

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“…The interaction energies of water-water, water-methane and methane-methane molecules was calculated by the B3LYP/aug-cc-pVDZ method. The B3LYP method is well suits for hydrogen bonded systems [7][8][9][10][11]. The distance change between the O...O, O...C and C...C atoms was carried out in 0.25 Å step size for pairs of water-water molecules, water-methane and methane-methane molecules, respectively.…”

Section: Theory and Calculationsmentioning

confidence: 99%

Modeling Adsorption–Desorption Processes at the Intermolecular Interactions Level

Varfolomeeva

Terent’ev

2018

IOP Conf. Ser.: Mater. Sci. Eng.

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Abstract.Modeling of the surface adsorption and desorption processes, as well as the diffusion, are of considerable interest for the physical phenomenon under study in ground tests conditions. When imitating physical processes and phenomena, it is important to choose the correct parameters to describe the adsorption of gases and the formation of films on the structural materials surface. In the present research the adsorption-desorption processes on the gas-solid interface are modeled with allowance for diffusion. Approaches are proposed to describe the adsorbate distribution on the solid body surface at the intermolecular interactions level. The potentials of the intermolecular interaction of water-water, water-methane and methanemethane were used to adequately modeling the real physical and chemical processes. The energies calculated by the B3LYP/aug-cc-pVDZ method. Computational algorithms for determining the average molecule area in a dense monolayer, are considered here. Differences in modeling approaches are also given: that of the proposed in this work and the previously approved probabilistic cellular automaton (PCA) method. It has been shown that the main difference is due to certain limitations of the PCA method. The importance of accounting the intermolecular interactions via hydrogen bonding has been indicated. Further development of the adsorption-desorption processes modeling will allow to find the conditions for of surface processes regulation by means of quantity adsorbed molecules control. The proposed approach to representing the molecular system significantly shortens the calculation time in comparison with the use of atom-atom potentials. In the future, this will allow to modeling the multilayer adsorption at a reasonable computational cost.

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“…This is showing large chemical shift due to presence of atom C7 having high negative charge. The hydrogen atoms are mostly confined on the periphery of the molecule and their chemical shifts would be affected due to environment [39]. Therefore, the large deviation in chemical shift is found for the H43 atom.…”

Section: Ir Spectramentioning

confidence: 99%

“…Therefore, the large deviation in chemical shift is found for the H43 atom. It is also deviated because of the intermolecular hydrogen bond with the neighbouring molecules in the crystal [39]. The 1 H NMR signal may split due to coupling of adjacent protons which are chemically not equivalent (having different chemical shift).…”

Section: Ir Spectramentioning

confidence: 99%

DFT, Hirshfeld surfaces, spectral and in vivo cytotoxic studies of 7a-Aza-B-homostigmast-5-eno [7a,7-d] tetrazole

Alam

Nami

Khan

et al. 2015

Journal of Molecular Structure

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Molecular structure, spectral investigation (1H NMR, 13C NMR, UV–Visible, FT-IR, FT-Raman), NBO, intramolecular hydrogen bonding, chemical reactivity and first hyperpolarizability analysis of formononetin [7-hydroxy-3(4-methoxyphenyl)chromone]: A quantum chemical study

Cited by 40 publications

References 80 publications

Thermal Stability Improvement of Rice Bran Albumin Protein Incorporated with Epigallocatechin Gallate

Thermal Stability Improvement of Rice Bran Albumin Protein Incorporated with Epigallocatechin Gallate

Modeling Adsorption–Desorption Processes at the Intermolecular Interactions Level

DFT, Hirshfeld surfaces, spectral and in vivo cytotoxic studies of 7a-Aza-B-homostigmast-5-eno [7a,7-d] tetrazole

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