On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations

Rahmani, Rachida; Boukabcha, Nourdine; Chouaih, Abdelkader; Hamzaoui, Fodil; Goumri‐Said, Souraya

doi:10.1016/j.molstruc.2017.11.033

Cited by 73 publications

(18 citation statements)

References 25 publications

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“…Compared to urea molecule which is used as a prototypical NLOmaterial, the investigated molecule has approximately 25 times higher β parameter. This β value is in good agreement with that of CPP molecule recently published …”

Section: Resultssupporting

confidence: 92%

Triflic Acid Functionalized Carbon@Silica Composite: Synthesis and Applications in Organic Synthesis; DFT Studies of Indeno[1,2‐b]indole

Sharma

et al. 2020

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Triflic acid functionalized carbon@silica composite (CStar@SiO2TfOH) was synthesized by the partial carbonization of starch in the presence of silica followed by the immobilization of triflic acid and its catalytic activity was explored for the three component synthesis of hexahydroacridine‐1,8‐diones and indeno[1,2‐b]indole‐9,10‐diones. CStar@SiO2‐TfOH was characterized using different techniques, such as Fourier‐Transform Infrared Spectroscopy (FTIR), Thermogravimetricanalysis (TGA), X‐ray Powder Diffraction (XRD), Energy Dispersive X‐ray (EDX), Scanning Electron Microscopy (SEM) and High Resolution Transmission Electron Microscopy (HR‐TEM) and was found to be recyclable upto five runs without any noticeable change. Further, the intermediate formed during the preparation of hexahydroacridine‐1,8‐dione has been isolated and its structure was confirmed by single crystal X‐ray crystallography which confirms the proposed mechanism. Also, to confirm the structure of 4b,9b‐dihydroxy‐5‐(4‐chlorophenyl)‐7,7‐dimethyl‐4b,5,7,8‐tetrahydroindeno[1,2‐b]indole‐9,10(6H,9bH)‐dione we have performed the DFT study and found that the 1H and 13C chemical shift values and IR wavenumbers predicted by B3LYP method were very close to the experimentally determined values.

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Section: Resultssupporting

confidence: 92%

Triflic Acid Functionalized Carbon@Silica Composite: Synthesis and Applications in Organic Synthesis; DFT Studies of Indeno[1,2‐b]indole

Sharma

et al. 2020

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“…Rahmani and co-workers 59 suggested that electron-rich and -decient centers can be identied with the aid of molecular electrostatic potential (ESP). The ESP derived for ER is presented in Fig.…”

Section: Adsorption Studiesmentioning

confidence: 99%

Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution

et al. 2019

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“…In a crystal, the location of positive and negative charges allowed us to define very interesting physical properties such as the molecular electrostatic potential (MEP). 38 Nowadays, theoretical and experimental MEP surfaces are determined using quantum chemistry and X-ray diffraction. [39][40][41][42] The MEP around the title molecule was calculated from the total density (TD) for the title compound, the two maps (TD and MEP) are represented in the Figure 6.…”

Section: Electrostatic Potentialmentioning

confidence: 99%

Synthesis, X-Ray Structure Determination and Related Physical Properties of Thiazolidinone Derivative by DFT Quantum Chemical Method

Megrouss

Baara

Boukabcha

et al. 2019

ACSi

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In this paper we report the synthesis and characterization of the (Z)-3-N-(ethyl)-2-N'-((3-methoxyphenyl)imino)thiazolidine-4-one by means of FT-IR, 1 H and 13 C NMR and by single crystal X-ray diffraction. The experimental determination of the crystal structure of the compound has been achieved using X-ray diffraction data. The important characteristic of the structure is the existence of a dihedral angle formed by the benzene and thiazolidinone rings being equal to 86.0° indicating an absence of π-π stacking as well as that the structure is non planar. In the crystal, the molecules are linked by C-H···O and C-H···N hydrogen bonds, these bonds being responsible for the three-dimensional molecular structure packing. In order to compare the experimental results with those of the theoretical calculation, quantum chemical DFT calculations were carried out using B3LYP/6-311G(d,p) basis set. In this context, the molecular electrostatic potential around the molecule and HOMO-LUMO energy levels were also computed. The dipole moment orientations were determined in order to understand the nature of inter-and intramolecular charge transfer. Finally, the stability of the title compound was confirmed throughout the calculation of the chemical reactivity descriptors.

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On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations

Cited by 73 publications

References 25 publications

Triflic Acid Functionalized Carbon@Silica Composite: Synthesis and Applications in Organic Synthesis; DFT Studies of Indeno[1,2‐b]indole

Triflic Acid Functionalized Carbon@Silica Composite: Synthesis and Applications in Organic Synthesis; DFT Studies of Indeno[1,2‐b]indole

Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution

Synthesis, X-Ray Structure Determination and Related Physical Properties of Thiazolidinone Derivative by DFT Quantum Chemical Method

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