Crystallographic, spectral and computational studies on (S)-4-(4-aminobenzyl) oxazolidin-2-one

Manikandan, D.; Swaminathan, J.; Tagore, Sadasivam Sharmila; Gomathi, Sundaramoorthy; Sabarinathan, N.; Ramalingam, M.; Balasubramani, K.; Venkatesan, Shanmuganathan

doi:10.1016/j.saa.2020.118484

Cited by 5 publications

(2 citation statements)

References 34 publications

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“…Molecular configuration and geometrical calculations of DHFP were performed in the Gaussian G09w package program with the basis set of 6-311++G (2d, p) by using the B3LYP theory, which consists of Becke's three-parameter hybrid variable function and Lee-Yang-Parr's correlation function [ [24] , [25] , [26] , [27] , [28] ]. Frontier molecular orbitals and molecular electrostatic potential maps were calculated by the density functional theory B3LYP/6-311++G (2d, p) method.…”

Section: Methodsmentioning

confidence: 99%

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

Yılmaz

Uluçam

2023

Heliyon

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Section: Methodsmentioning

confidence: 99%

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

Yılmaz

Uluçam

2023

Heliyon

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“…The resultant solution was allowed to cool by slow evaporation. After two days, blocks of yellow colored crystals were separated [23].…”

Section: Crystal Preparationmentioning

confidence: 99%

Crystal structure, Hirshfeld surface, and DFT studies of 4-((pyrrolidin-1-ylsulfonyl)methyl)aniline

Soundararajan

Thanigaimani

Ramalingam³

et al. 2021

Eur. J. Chem.

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The crystal structure investigation of the title compound 4-((pyrrolidin-1-ylsulfonyl) methyl)aniline (PSMA) C11H16N2O2S shows that the molecule is essentially coplanar with a dihedral angle of 26.70(14)°between the pyrrolidine and the benzene rings. A pair of strong N-H···O hydrogen bonds produces continuous two-dimensional sheets with R22(18) ring motifs. The crystal structure also features a weak C-H···π interaction resulting in a three-dimensional network. Density functional theory (DFT) calculations reveal that the experimental and calculated geometric parameters of the molecule are nearly the same. Hirshfeld surface analysis has been carried out to study the various intermolecular interactions responsible for the crystal packing. Theoretical calculations indicate an excellent correlation between the experimental and the simulated UV spectra.

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Synthesis, geometrical, spectral and anti bacterial studies of 4-hydroxy-3-methoxybenzaldehyde thiosemicarbazone by experimental and theoretical investigations

Swaminathan,

Anbusrinivasan,

Vijayalakshmi

2023

Computational and Theoretical Chemistry

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Crystallographic, spectral and computational studies on (S)-4-(4-aminobenzyl) oxazolidin-2-one

Cited by 5 publications

References 34 publications

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

Crystal structure, Hirshfeld surface, and DFT studies of 4-((pyrrolidin-1-ylsulfonyl)methyl)aniline

Synthesis, geometrical, spectral and anti bacterial studies of 4-hydroxy-3-methoxybenzaldehyde thiosemicarbazone by experimental and theoretical investigations

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