3 with M=Mg, Ca, Sr or Ba and xMgO-(30-x)BaO-10Li2O-10Al2O3-50B2O3 series, for undoped and doped (0.5 mol% MnO or CuO) glasses. Thermal and optical properties, including the optical basicity, were correlated with structural variations. IR and Raman spectra showed the highest N...
Calculation of the vibron band and of the vibron–phonon combination bands in the ir and Raman spectra of solid α‐CO The vibron–phonon combination bands have been calculated using electrical anharmonicities, i.e., the bilinear dependence of the polarizability and of the ... Zumofen,Gert -...
Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV–vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, t... (2012) Molecular strucTure, Vibrational Spectroscopic (FT-IR, FT-Raman), First Order Hyperpolarizability, NBO Analysis, HOMO and LUMO Ana...
PAPID), fullerenes, graphenes and mTehteallSocfun llcelruesnteerss (POLAR/ (POLAR) are more polarizable than what is inferred from the bulk. The higher polarizability of smaller clusters is attributed to arise from dclaunsgtelirnsg(bPoOnLdAsRat/PcAluPstIeDr)sudrivfaecreg.eRfreosumltsthfoe...
The FT-IR, FT-Raman spectra and XRD of 4'-methylbiphenyl-2-carbonitrile were recorded and analyzed. The frequencies were computed at various density functional theoretical levels using Gaussian09 software package. The data obtained from theoretical calculations were used to assign vibrational bands ...
RAMAN SPECTRAIR SPECTRAISOTOPE LABELING2,2'-PYRIDIL2,2'-PYRIDIL-O-18VIBRATIONAL ASSIGNMENTWe demonstrate in a solvable model the connection between the intrinsic electric polarizability and the value α Sch obtained from neutron- atom scattering....
Studies of the molecular geometry, vibrational spectra, Frontier molecular orbital, nonlinear optical and thermodynamics properties of Aceclofenac by quant... The solid phase FT-IR and FT-Raman spectra of 2-[2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl] oxyacetic acid (Aceclofenac) have been ...
Infrared (IR) spectroscopy is used as a structural probe of the nearest neighbor environment in the glass network. The optical transmittance and reflectance spectrum of the glasses have been recorded in the wavelength range 300–1100 nm. The values of the optical band gap E g opt for indirect...
Molecular Structure, FT-IR, FT-Raman, HOMO-LUMO, Dipole Moment and First Hyperpolarizability Investigations of 3-Methyl-2,6-di (Naphthalen-1-yl) Phenylpiperidin-4-oneIn the present study structural properties of 3-methyl-2,6di(naphthalen-1-yl) phenylpiperidin-4-one (3-MDP) was made by ...
Vibrational spectral analysis using NIR-FT Raman and FT-IR spectra is carried out to understand the structural and electronic contributions to hyperpolarizability in MPHB. The DFT computations are also performed at B3LYP/6-311G(d,p) level to derive equilibrium geometry, vibrational wavenumbers and ...