Vibrational frequencies and structural determination of 2,2′-biquinoline
Keywords: تخصیص ارتعاشی; 2,2′-Biquinoline; IR spectra; DFT; HF; Vibrational assignment
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Theoretical studies of molecular structure and vibrational spectra of melaminium citrate
Keywords: تخصیص ارتعاشی; Melaminium citrate; IR spectra; DFT; HF; Vibrational assignment; Crystal structure;
Density functional theory calculation of vibrational spectroscopy of trans-1,2-bis(4-pyridyl)-ethylene
Keywords: تخصیص ارتعاشی; t-BPE; FTIR and FT-Raman spectra; DFT; Vibrational assignment;
Surface-enhanced Raman spectroscopy and density functional theory study on 4,4′-bipyridine molecule
Keywords: تخصیص ارتعاشی; 4,4′-Bipyridine; Raman spectroscopy; DFT; Vibrational assignment
Theoretical Raman and infrared spectra, and vibrational assignment for para-halogenoanilines: DFT study
Keywords: تخصیص ارتعاشی; Halogenoanilines; Raman spectra; Infrared spectra; Vibrational assignment; DFT calculations
Vibrational spectra and structure of 5,6-diamino uracil and 5,6-dihydro-5-methyl uracil by density functional theory calculations
Keywords: تخصیص ارتعاشی; Vibrational spectra; DFT calculations; SQM force field; Vibrational assignment; 5,6-Diamino uracil; 5,6-Dihydro-5-methyl uracil;
Vibrational assignment and structure of dibenzoylmethane: A density functional theoretical study
Keywords: تخصیص ارتعاشی; Vibrational assignment; Dibenzoylmethane; Intramolecular hydrogen bond; β-Diketone; NBO
Electronic structure and vibrational spectra of cis-diammine(orotato)platinum(II), a potential cisplatin analogue: DFT and experimental study
Keywords: تخصیص ارتعاشی; Cisplatin analogues; Platinum(II) complexes; Raman and infrared spectra; Vibrational assignment; Density functional theory; Natural bond orbital analysis;
Optical constant, molar absorption coefficient, and imaginary molar polarizability spectra of liquid hexane at 25 °C extended to 100 cm−1 and vibrational assignment and absolute integrated intensities between 4000 and 100 cm−1
Keywords: تخصیص ارتعاشی; Liquid; Hexane; Vibrational assignment; Curve fit; Optical constants; Dipole moment derivatives; Integrated intensities; Transition moments
Optical constants, dielectric constants, molar absorption coefficients, molar polarizability, vibrational assignment and transition moments of liquid iodobenzene between 4000 and 400 cm−1 at 25 °C
Keywords: تخصیص ارتعاشی; Iodobenzene; Optical constants; Refractive indices; Dielectric constants; Molar polarizabilities; Infrared; Liquid; Vibrational assignment; Transition moments; Molar absorption coefficient
The molecular structure and vibrational spectra of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) by Hartree-Fock and density functional methods
Keywords: تخصیص ارتعاشی; 1-Amino-5-benzoyl-4-phenylpyrimidin-2(1H); IR spectra; DFT; HF; Vibrational assignment; Crystal structure;
Infrared characterization of 2,6-diaryl-4-piperidones
Keywords: تخصیص ارتعاشی; FTIR studies; Vibrational assignment; Substitutional effects; 2,6-Diaryl-4-piperidones;
Theoretical studies of molecular structure and vibrational spectra of 2-amino-5-phenyl-1,3,4-thiadiazole
Keywords: تخصیص ارتعاشی; 2-Amino-5-phenyl-1,3,4-thiadiazole; IR spectra; DFT; HF; Vibrational assignment; Crystal structure
DFT and FT-IR analyses of hydrogen bonding in 3-substistuted-3-oxo-arylhydrazonopropanenitriles
Keywords: تخصیص ارتعاشی; 3-Oxo-3-phenyl-2-(phenylhydrazono)-propionitrile; 1a; 3-Oxo-2-(phenylhydrazono)-3-(thien-2-yl)-propionitrile; 1b; 2-Arylhydrazono-3-oxonitriles; DFT; Vibrational assignment; Bifurcated hydrogen bond; X-ray crystal structure;
Theoretical studies of molecular structure and vibrational spectra of glutaconic acid
Keywords: تخصیص ارتعاشی; Glutaconic acid; IR spectra; DFT; HF; Vibrational assignment; Crystal structure;
Vibrational spectra and molecular structure of chiral and racemic 4-phenyl-1,3-oxazolidin-2-one by density functional theory and ab initio Hartree-Fock calculations
Keywords: تخصیص ارتعاشی; 4-Phenly-1,3-oxazolidin-2-one; IR spectra; DFT; HF; Vibrational assignment; Crystal structure
Density functional study on the molecular structure, infrared and Raman spectra, and vibrational assignment for 4-thiocarbamoylpyridine
Keywords: تخصیص ارتعاشی; 4-Thiocarbamoylpyridine; 4-Thioamidopyridine; Raman intensities; Infrared and Raman spectra; Vibrational assignment; Density functional theory; Hydrogen bonding
Vibrational assignment, integrated intensities of liquid toluene-d8 from 4000 to 450 cmâ1 at 25 °C
Keywords: تخصیص ارتعاشی; Vibrational assignment; Curvefit; Toluene-d8; Integrated intensities; Liquid;
Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations of 3-methyl-3-butenenitrile
Keywords: تخصیص ارتعاشی; Conformational stability; Infrared and Raman spectra; Ab initio calculations; Vibrational assignment; 3-Methyl-3-butenenitrile
Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-O-methylhydroxylamin by density functional theory and ab initio Hartree-Fock calculations
Keywords: تخصیص ارتعاشی; N-mesylhhydroxylamine; N-mesyl-O-methylhydroxylamine; IR spectra; DFT; HF; Vibrational assignment;
Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree-Fock calculations
Keywords: تخصیص ارتعاشی; Melamine diborate; IR spectrum; DFT; HF; Vibrational assignment; Triazine ring;
Optical constants and vibrational assignment of fluorobenzene between 4000 and 400 cmâ1 at 25 °C
Keywords: تخصیص ارتعاشی; Fluorobenzene; Optical constants; Refractive indices; Dielectric constants; Molar polarizabilities; Infrared; Liquid; Vibrational assignment;
Vibrational assignment and absolute integrated intensities of liquid bromobenzene-d5 between 4000 and 400 cmâ1 at 25 °C
Keywords: تخصیص ارتعاشی; Vibrational assignment; Liquid; Bromobenzene-d5; Dipole moment derivatives; Integrated intensities;
Infrared and Raman spectroscopic study of pH-induced structural changes of l-histidine in aqueous environment
Keywords: تخصیص ارتعاشی; Amino acid; Tautomer marker; State of protonation; Vibrational assignment;
Scaled quantum chemical studies of the structure and vibrational spectra of 2,4-diaminoquinazoline and 4-amino-2-methylquinoline
Keywords: تخصیص ارتعاشی; Vibrational spectra; DFT calculations; SQM force field; Vibrational assignment; 2,4-Diaminoquinazoline; 4-Amino-2-methylquinoline;
Some periodic trends, molecular structure, normal coordinate analysis of 1,3,5-trioxane, -trithiane and -triselenane: computational and vibrational studies
Keywords: تخصیص ارتعاشی; Trioxane; Trithiane; Triselenane; Raman spectra; Vibrational assignment; Ring flattening; Ring size and computational calculations;
DFT studies, vibrational spectra and conformational stability of 4-hydroxy-3-methylacetophenone and 4-hydroxy-3-methoxyacetophenone
Keywords: تخصیص ارتعاشی; 4-Hydroxy-3-methylacetophenone; 4-Hydroxy-3-methoxyacetophenone; Vibrational spectra; DFT calculations; FT-IR and FT-Raman intensities; Vibrational assignment; Conformational stability;
Infrared intensities of liquids XXV: Dielectric constants, molar polarizabilities and integrated intensities of liquid toluene at 25 °C between 4800 and 400 cmâ1
Keywords: تخصیص ارتعاشی; Vibrational assignment; Liquid; Toluene; Dipole moment derivatives; Integrated intensities; Molar polarizability spectrum;