Crystal structure, spectroscopic and electronic features of 6-(Chloromethyl)uracil

WOS: 000471652700051The structural, spectroscopic and electronic features of the 6-(Chloromethyl)uracil (6CMU) have been characterized by using single crystal X-ray diffraction (XRD), H-1 and C-13 NMR, UV-Vis. and vibrational (FT-IR and Raman) spectroscopies. The classical geometry analyses of intermolecular interactions, which were performed on the basis of experimental crystal structure, have been supported by Hirshfeld surface analysis. Theoretical molecular geometry optimization parameters (bond lengths and angles), vibrational wavenumbers, proton and carbon NMR chemical shifts, UV-Vis. parameters (wavelengths, excitation energies, oscillator strength) and the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies have been calculated using density functional theory (DFT/B3LYP) quantum chemical method with 6-311++G (d,p) basis set to compare with the experimental results. Assignments of the vibrational wavenumbers have been carried out by Potential Energy Distribution (PED) analyses by using VEDA 4 software. UV-Vis. electronic absorption parameters, HOMO-LUMO analyses, Natural Bond Orbital (NBO) results and Molecular Electrostatic Potential (MEP) surface of 6CMU have been studied to explicate electronic transitions, intramolecular charge transfer and interaction sites in the molecule. The computed vibrational wavenumbers, NMR chemical shifts and UV-Vis. parameters have been in good agreement with the corresponding experimental data and literature. (C) 2019 Elsevier B.V. All rights reserved

Molecular structure, Hirshfeld surface analysis, spectroscopic (FT-IR, Laser-Raman, UV-vis. and NMR), HOMO-LUMO and NBO investigations on N-(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide

Alasalvar, Can/0000-0002-4983-962X; , Nuri/0000-0001-8742-0160WOS: 000442193700078The structural geometry, vibrational wavenumbers (FT-IR and Raman), H-1 and C-13 NMR chemical shifts and UV-vis. electronic absorption wavelengths of N-(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide (C23H22N2O2S) molecule were studied using experimental and computational methods. The theoretical investigations were performed by using DFT/B3LYP functional with the 6-311G(d,p) basis set in the ground state of the title molecule. The HOMO and LUMO analyses were theoretically investigated to support electronic transitions in UV-vis. spectrum of the compound. The vibrational band assignments of the calculated harmonic wavenumbers were obtained in terms of potential energy distribution (PED) analysis by using VEDA4 program. The Hirshfeld surface analysis was done to describe intermolecular interactions in crystal packing of the compound. The N-H center dot center dot center dot N intra-molecular hydrogen bonding interaction in the compound was investigated with NBO analysis. The experimental records on molecular geometry and spectral results have been showed that the correlation between experimental and theoretical data is in a good agreement. (C) 2018 Published by Elsevier B.V.Deanship of Scientific Research at King Saud UniversityDeanship of Scientific Research at King Saud University [RGP-163]The authors extend their appreciation to the Deanship of Scientific Research at King Saud University for funding the work through the research group project No. RGP-163