Vibrational analysis and chemical activity of paracetamol–oxalic acid cocrystal based on monomer and dimer calculations: DFT and AIM approach

Srivastava, K. S.; Shimpi, Manishkumar R.; Srivastava, Anubha; Tandon, Poonam; Sinha, K.; Velaga, Sitaram P.

doi:10.1039/c5ra24402a

Cited by 77 publications

(37 citation statements)

References 62 publications

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“…7. The molecules with lower energy gap shows high reactivity and are more polarisable [52]. Reactivity parameters for both the conformers are almost in the same range.…”

Section: Global Reactivity Descriptorsmentioning

confidence: 78%

Combined spectroscopic and quantum chemical studies of ezetimibe

Prajapati

Pandey

Shimpi

et al. 2016

Journal of Molecular Structure

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“…7. The molecules with lower energy gap shows high reactivity and are more polarisable [52]. Reactivity parameters for both the conformers are almost in the same range.…”

Section: Global Reactivity Descriptorsmentioning

confidence: 78%

Combined spectroscopic and quantum chemical studies of ezetimibe

Prajapati

Pandey

Shimpi

et al. 2016

Journal of Molecular Structure

Self Cite

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“…The NBO I – V were performed using the NBO program carried out through the GAUSSIAN software [ 64 ] at the DFT/B3LYP level. The natural bond orbital analysis is a method for studying intra- and intermolecular bonding and interactions among bonds, besides providing a convenient basis for investigating charge transfer or conjugative relations in molecular structure [ 92 , 93 , 94 , 95 , 96 ]. The greater stabilization energy E(2) value indicates more intensive interaction amongst the electron acceptors and donors, i.e., the higher electron donating ability and superior degree of conjugation of the whole system.…”

Section: Resultsmentioning

confidence: 99%

Solution and Solid-State Photophysical Properties of Positional Isomeric Acrylonitrile Derivatives with Core Pyridine and Phenyl Moieties: Experimental and DFT Studies

et al. 2021

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The compounds I (Z)-2-(phenyl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile with one side (2,4,5-MeO-), one symmetrical (2Z,2′Z)-2,2′-(1,4-phenylene)bis(3-(2,4,5-trimethoxyphenyl)acrylonitrile), II (both sides with (2,4,5-MeO-), and three positional isomers with pyridine (Z)-2-(pyridin-2- 3, or 4-yl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile, III–V were synthetized and characterized by UV-Vis, fluorescence, IR, H1-NMR, and EI mass spectrometry as well as single crystal X-ray diffraction (SCXRD). The optical properties were strongly influenced by the solvent (hyperchromic and hypochromic shift), which were compared with the solid state. According to the solvatochromism theory, the excited-state (μe) and ground-state (μg) dipole moments were calculated based on the variation of Stokes shift with the solvent’s relative permittivity, refractive index, and polarity parameters. SCXRD analyses revealed that the compounds I and II crystallized in the monoclinic system with the space group, P21/n and P21/c, respectively, and with Z = 4 and 2. III, IV, and V crystallized in space groups: orthorhombic, Pbca; triclinic, P-1; and monoclinic, P21 with Z = 1, 2, and 2, respectively. The intermolecular interactions for compounds I–V were investigated using the CCDC Mercury software and their energies were quantified using PIXEL. The density of states (DOS), molecular electrostatic potential surfaces (MEPS), and natural bond orbitals (NBO) of the compounds were determined to evaluate the photophysical properties.

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“…Therefore, the phenolic hydroxyl groups are protected to be difficult to donate protons, which results in a more difficult oxidation process of DH and the increasing anodic peak potential. [19,20].…”

Section: Resultsmentioning

confidence: 99%

Interactions of dopamine and dopamine hydrochloride with ethanol

Zhai

Sun

Zhang

et al. 2016

Journal of Molecular Liquids

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Cyclic voltammetry (CV), density functional theory (DFT) calculations, and atoms in molecules (AIM) analyses were performed to investigate the hydrogen bonding in dopamine-ethanol and dopamine hydrochloride-ethanol mixtures. CV results show that the anodic/cathodic peak potential of dopamine hydrochloride in ethanol is influenced by the hydrogen bonding formed in the mixtures. The DFT and AIM results indicate that the hydrogen atoms of-NH 3 + in dopamine hydrochloride-ethanol system are easier to interact with ethanol by hydrogen bonding than those in dopamine-ethanol system. On the contrary, the hydrogen atoms on phenolic hydroxyl groups can form stronger hydrogen bonding with ethanol in dopamine-ethanol system than in dopamine hydrochloride-ethanol system.

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Vibrational analysis and chemical activity of paracetamol–oxalic acid cocrystal based on monomer and dimer calculations: DFT and AIM approach

Abstract: Hydrogen bonding network present in monomer and dimer + 2OXA models of cocrystal.

Cited by 77 publications

References 62 publications

Combined spectroscopic and quantum chemical studies of ezetimibe

Combined spectroscopic and quantum chemical studies of ezetimibe

Solution and Solid-State Photophysical Properties of Positional Isomeric Acrylonitrile Derivatives with Core Pyridine and Phenyl Moieties: Experimental and DFT Studies

Interactions of dopamine and dopamine hydrochloride with ethanol

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