Karabacak M.Sinha L.Prasad O.Asiri A.M.Cinar M.20.04.20192019-04-2020.04.20192019-04-2020131386-1425https://dx.doi.org/10.1016/j.saa.2013.06.092https://hdl.handle.net/20.500.12403/882The solid state Fourier transform infrared (FT-IR) and FT-Raman spectra of Acenaphthene-5-boronic acid (AN-5-BA), have been recorded in the range 4000-400 cm1 and 4000-10 cm 1, respectively. Density functional theory (DFT), with the B3LYP functional was used for the optimization of the ground state geometry and simulation of the infrared and Raman spectra of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes and the normal modes were assigned by a scaled quantum mechanical (SQM) force field approach. Hydrogen-bonded dimer of AN-5-BA, optimized by counterpoise correction, has also been studied by B3LYP at the 6-311++G(d,p) level and the effects of molecular association through O-H·O hydrogen bonding have been discussed. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by Gauge-Including Atomic Orbital (GIAO) method. Natural bond orbital (NBO) analysis has been applied to study stability of the molecule arising from charge delocalization. UV spectrum of the title compound was also recorded and the electronic properties, such as frontier orbitals, and band gap energies were measured by TD-DFT approach. The first order hyperpolarizability (?), its components and associated properties such as average polarizability and anisotropy of the polarizability (? and ??) of AN-5-BA was calculated using the finite-field approach. © 2013 Elsevier B.V. All rights reserved.enginfo:eu-repo/semantics/closedAccessAcenaphthene-5-boronic acidFT-IRFT-RamanHyperpolarizabilityNBONMR and UV-vis. spectrumVibrational analysisChemical analysisChemical bondsDimersElectronic propertiesEnergy gapGround stateHydrogen bondsMoleculesNuclear magnetic resonancePolarizationQuantum chemistryQuantum theoryRaman scatteringUltraviolet spectroscopyVibrations (mechanical)Boronic acidFirst-order hyperpolarizabilityFT-RamanGauge-including atomic orbitalsHyper-polarizabilityNatural bond orbital analysisNuclear magnetic resonance chemical shiftsVibrational analysisDensity functional theoryacenaphtheneacenaphthene derivativedimethyl sulfoxideAcenaphthene-5-boronic acidarticlechemical structurechemistryconformationdimerizationelectronFT-IRFT-Ramanhydrogen bondHyperpolarizabilityinfrared spectroscopylight related phenomenaNBONMR and UV-vis. spectrumnonlinear systemnuclear magnetic resonance spectroscopyRaman spectrometrysolution and solubilitythermodynamicsultraviolet spectrophotometryvibrationVibrational analysisAcenaphthene-5-boronic acidFT-IRFT-RamanHyperpolarizabilityNBONMR and UV-vis. spectrumVibrational analysisAcenaphthenesDimerizationDimethyl SulfoxideElectronsHydrogen BondingMagnetic Resonance SpectroscopyModels, MolecularMolecular ConformationNonlinear DynamicsOptical PhenomenaSolutionsSpectrophotometry, UltravioletSpectroscopy, Fourier Transform InfraredSpectrum Analysis, RamanThermodynamicsVibrationAcenaphthene-5-boronic acidFT-IRFT-RamanHyperpolarizabilityNBONMR and UV-vis. spectrumVibrational analysisChemical analysisChemical bondsDimersElectronic propertiesEnergy gapGround stateHydrogen bondsMoleculesNuclear magnetic resonancePolarizationQuantum chemistryQuantum theoryRaman scatteringUltraviolet spectroscopyVibrations (mechanical)Boronic acidFirst-order hyperpolarizabilityFT-RamanGauge-including atomic orbitalsHyper-polarizabilityNatural bond orbital analysisNuclear magnetic resonance chemical shiftsVibrational analysisDensity functional theoryacenaphtheneacenaphthene derivativedimethyl sulfoxideAcenaphthene-5-boronic acidarticlechemical structurechemistryconformationdimerizationelectronFT-IRFT-Ramanhydrogen bondHyperpolarizabilityinfrared spectroscopylight related phenomenaNBONMR and UV-vis. spectrumnonlinear systemnuclear magnetic resonance spectroscopyRaman spectrometrysolution and solubilitythermodynamicsultraviolet spectrophotometryvibrationVibrational analysisAcenaphthene-5-boronic acidFT-IRFT-RamanHyperpolarizabilityNBONMR and UV-vis. spectrumVibrational analysisAcenaphthenesDimerizationDimethyl SulfoxideElectronsHydrogen BondingMagnetic Resonance SpectroscopyModels, MolecularMolecular ConformationNonlinear DynamicsOptical PhenomenaSolutionsSpectrophotometry, UltravioletSpectroscopy, Fourier Transform InfraredSpectrum Analysis, RamanThermodynamicsVibrationarticle115753766