Experimental (FT-IR, FT-RS) and theoretical (DFT) studies of vibrational dynamics and molecular structure of 4-n-pentylphenyl-4′-n-heptyloxythiobenzoate (7OS5)

Dołȩga, Diana; Migdał-Mikuli, Anna; Chruściel, J.

doi:10.1016/j.molstruc.2009.05.051

Cited by 17 publications

(1 citation statement)

References 9 publications

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“…The carbonyl carbons showed stretching vibrations at 1729 and 1702 cm −1 [37] while it was calculated at 1716 cm −1 . The C–O stretching vibration [38, 39] appeared at 1036 cm −1 complying well with the calculated value at 1020 cm −1 . C-Cl vibration in BCOPCA appeared at 679 cm −1 with PED contribution of 53% and is in good agreement with the observed wavenumber at 667 cm −1 [40].…”

Section: Resultssupporting

confidence: 88%

Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA)

Devi

Fatma

Shukla

et al. 2018

Heliyon

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The synthesized compound (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA) was characterised by Ultraviolet, FT-Infra Red, 1H, 13C Nuclear Magnetic Resonance and mass spectroscopy. The compound was further subjected to quantum chemical calculations at the level of density functional theory (DFT) using 6-31G (d,p) basis sets method with B3LYP and CAM-B3LYP hybrid functionals. The intramolecular interactions, polarizability, hyperpolarizability and nonlinear optical properties of the title compound were also incorporated in the study. The total first static hyperpolarizability (β0 = 19.477 × 10−30 and 16.924 × 10−30 esu) value was also computed and indicated the title molecule as an interesting forthcoming NLO material. The other thermodynamic properties (entropy, heat capacity and zero vibrational energy) were also discussed. The study also includes NBO computations, complete vibrational assignments, Mulliken charges, UV–Visible spectral analysis and HOMO–LUMO energies. The regions of low and high electron density were obtained from MESP and ESP maps. The calculated parameters for BCOPCA using aforementioned functions are harmonious with the experimental findings. The in-vitro antimicrobial activity and molecular docking studies of BCOPCA were also done and showed a good correlation.

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Section: Resultssupporting

confidence: 88%

Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA)

Devi

Fatma

Shukla

et al. 2018

Heliyon

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Specioside (SS) & verminoside (VS) (Iridoid glycosides): isolation, characterization and comparable quantum chemical studies using density functional theory (DFT)

Saini

Sangwan

Khan

et al. 2019

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Two biologically important molecules specioside (SS) and verminoside (VS) have been isolated from the ethanolic extract of stem bark of Kigelia pinnata. We have explored the electronic and spectroscopic properties of these two molecules on the basis of the Density Function Theory (DFT) quantum chemical calculations along with the correlations of biological efficacies and the results are presented in this paper. The structures of the molecules were established with the help of spectroscopic techniques (1H, 13C NMR, UV-VIS, FTIR) and chemical reactivity was compared by computed DFT theory using Becke3-Lee-Yang-Parr (B3LYP)/6-31G (d,p) data basis set. UV-Visible spectrum was obtained using Time Dependent DFT method. Electric dipole moment, polarizability, first static hyper polarizability and hyper conjugative interactions were also studied with the aid of natural bond orbital (NBO) analysis of these two compounds. The thermodynamic parameters of these compounds were determined at various temperatures. The HOMO, LUMO, chemical hardness (η), chemical potential (μ), electronegativity (χ), electrophilicity power (ω), the gap energy and NBO analysis of both the compounds have been discussed in this paper. Local reactivity was evaluated through the Fukui function i.

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Structural, spectral, optical and antimicrobial properties of synthesized 1-benzoyl-3-furan-2-ylmethyl-thiourea

Karipçin

Ati̇ş

Sarıboğa

et al. 2013

Journal of Molecular Structure

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Experimental (FT-IR, FT-RS) and theoretical (DFT) studies of vibrational dynamics and molecular structure of 4-n-pentylphenyl-4′-n-heptyloxythiobenzoate (7OS5)

Cited by 17 publications

References 9 publications

Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA)

Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA)

Specioside (SS) & verminoside (VS) (Iridoid glycosides): isolation, characterization and comparable quantum chemical studies using density functional theory (DFT)

Structural, spectral, optical and antimicrobial properties of synthesized 1-benzoyl-3-furan-2-ylmethyl-thiourea

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