Synthesis and investigation of the properties of novel azocalix[4]arenes

Simple item page
dc.contributor.authorKart, HH
dc.contributor.authorBayrakdar, A
dc.contributor.authorElcin, S
dc.contributor.authorDeligoz, H
dc.contributor.authorKarabacak, M
dc.date.accessioned2024-07-18T11:51:53Z
dc.date.available2024-07-18T11:51:53Z
dc.description.abstractThe azocalix[4]arenes molecules such as methylphenylazocalix[4]aren (MPcalix[4]) and methoxyphenylazocalix[4]aren (MOPcalix[4]) have been synthesized and characterized by experimental FT-IR and H-1 NMR spectral analyses. The fundamental vibrational transitions have been addressed by experimental FF-IR (4000-400 cm(-1)) technique and density functional theory (DFT) employing B3LYP level with the 6-31G(d) and 6-311G(d,p) basis sets. The H-1 NMR spectra of the studied compounds have been recorded in chloroform, and compared with computed data obtained by using gauge including atomic orbital (GIAO) method. Furthermore, thermodynamic properties (heat capacity, entropy, and enthalpy changes) and frontier molecular orbitals of the molecules in the ground state have been Calculated by using the same method and basis sets. The non-linear optical properties such as the first order hyperpolarizability (beta(o)), related properties (alpha(0) and Delta(alpha)) are also computed. Information about the charge density distribution of the molecules and its chemical reactivity has been studied by mapping molecular electrostatic potential surface (MEPs). The scaled vibrational frequency values have been compared with experimental FT-IR spectroscopic data. The correlations between the observed and calculated frequencies are in good agreement with each other as well as the correlation of NMR data. The linear polarizability and first hyperpolarizability of the studied molecules indicate that the compounds are a good candidate of nonlinear optical materials. (C) 2015 Elsevier B.V. All rights reserved.
dc.identifier.issn1386-1425
dc.identifier.other1873-3557
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/5194
dc.language.isoEnglish
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectFT-RAMAN
dc.subjectAB-INITIO
dc.subjectVIBRATIONAL-SPECTRA
dc.subjectFE3+ CATION
dc.subjectHOMO-LUMO
dc.subjectNMR
dc.subjectIR
dc.subjectEXTRACTION
dc.subjectUV
dc.titleSynthesis and investigation of the properties of novel azocalix[4]arenes
dc.typeArticle

Files

Collections

Web of Science Koleksiyonu