Molecular structure, spectroscopic and quantum chemical studies of 1′,3′,3′-trimethylspiro[benzo[f]chromene-3,2′-indoline

Basit Öğe Kaydı
dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.authoridAsiri, Abdullah/0000-0001-7905-3209
dc.authoridSahin, Onur/0000-0003-3765-3235
dc.contributor.authorAsiri, Abdullah M.
dc.contributor.authorErsanli, Cem Cuneyt
dc.contributor.authorSahin, Onur
dc.contributor.authorArshad, Muhammad Nadeem
dc.contributor.authorHameed, Salem A.
dc.date.accessioned2025-03-23T19:40:46Z
dc.date.available2025-03-23T19:40:46Z
dc.date.issued2016
dc.departmentSinop Üniversitesi
dc.description.abstractIn this work, synthesis, X-ray single crystal determination, nuclear magnetic resonance (H-1 NMR and C-13 NMR), Ultraviolet-Visible (UV-vis), Fourier transform infrared spectroscopy (FT-IR) and quantum mechanical studies of the 1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indoline [(C23H21NO), TMSBCI] have been both experimentally and theoretically reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock (HF) and density functional theory (DFF) with the functional B3LYP using the 6-31G(d,p) as basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP) and natural bond orbital (NBO) have been investigated by using B3LYP/6-31G(d,p) level of the theoretical approximation for the title compound. The energetic behavior of TMSBCI has been examined in solvent media using polarizable continuum model (PCM). The total dipole moment (mu), the average linear polarizability (alpha), and the first-order hyperpolarisability (beta) values of the investigated molecule have been computed using the same method. The experimental measurements (H-1 NMR, C-13 NMR and UV vis) have been compared with its corresponding the calculated values (using DFT). Besides, frontier molecular orbitals (FMOs) and thermodynamic properties have also been studied. (C) 2016 Elsevier B.V. All rights reserved.
dc.description.sponsorshipKing Abdulaziz City for Science and Technology through National Science, Technology and Innovation Plan (NSTIP) [8-ADV 178-03]; KACST
dc.description.sponsorshipThis project was funded by King Abdulaziz City for Science and Technology through National Science, Technology and Innovation Plan (NSTIP) under grant number (8-ADV 178-03). The authors, therefore, acknowledge with thanks KACST for support for Scientific Research. Also, the authors are thankful to the Deanship of Scientific Research (DSR), King Abdulaziz University for their technical support.
dc.identifier.doi10.1016/j.molstruc.2016.01.086
dc.identifier.endpage117
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84957077191
dc.identifier.scopusqualityQ1
dc.identifier.startpage108
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.01.086
dc.identifier.urihttps://hdl.handle.net/11486/6408
dc.identifier.volume1111
dc.identifier.wosWOS:000371941400014
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectDFT
dc.subjectNMR
dc.subjectUV-vis
dc.subjectPhotochromism
dc.subjectThermochromism
dc.subjectSpiropyran
dc.titleMolecular structure, spectroscopic and quantum chemical studies of 1′,3′,3′-trimethylspiro[benzo[f]chromene-3,2′-indoline
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu