Keywords: تجزیه و تحلیل مختصات عادی; DFT; Pyridinium perchlorate; Vibrational assignments; Normal coordinate analysis; Atoms in molecule analysis;
مقالات ISI تجزیه و تحلیل مختصات عادی (ترجمه نشده)
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Normal coordinate analysis of pyridine and its C2v2H-isotopomers. A new approach
Keywords: تجزیه و تحلیل مختصات عادی; Pyridine; 2H-isotpomers; Normal coordinate analysis; Potential energy distribution; Density functional theory;
Spectroscopic and theoretical studies of 2-acetylbenzo[b]selenophen-3(2H)-one
Keywords: تجزیه و تحلیل مختصات عادی; 2-acetylbenzo[b]selenophen-3(2H)-one; Vibrational assignments; Normal coordinate analysis; Quantum mechanical calculations;
Vibrational spectra, normal coordinate analysis, and conformation of bis(ɑ-cyanoacetylacetonato)Cu(II)
Keywords: تجزیه و تحلیل مختصات عادی; Copper (II) α-cyanoacetylacetonate; Conformation analysis; NBO; AIM; Vibrational assignment; Normal coordinate analysis
Conformational analysis, structure, and normal coordinate analysis of vibrational spectra of hexafluoroacetone. A density functional theory study
Keywords: تجزیه و تحلیل مختصات عادی; Hexafluoroacetone; Vibrational assignments; Conformational analysis; Barrier to rotation; Density functional theory; Normal coordinate analysis;
Raman and infrared spectra, normal coordinate analysis and ab initio calculations of 4-Amino-2-chloropyrimidine-5-carbonitrile
Keywords: تجزیه و تحلیل مختصات عادی; 4-Amino-2-chloropyrimidine-5-carbonitrile; Infrared and Raman spectra; Normal coordinate analysis; Vibrational analysis
Investigation of torsional potentials, molecular structure, vibrational properties, molecular characteristics and NBO analysis of some bipyridines using experimental and theoretical tools
Keywords: تجزیه و تحلیل مختصات عادی; Bipyridines; Vibrational spectra; Valence force field; DFT; Normal coordinate analysis; HOMO-LUMO; Hyperpolarizability; NBO
Experimental (FTIR and FT-Raman) and theoretical investigation of some pyridine-dicarboxylic acids
Keywords: تجزیه و تحلیل مختصات عادی; Vibrational spectra; DFT; Normal coordinate analysis; Valence force field; Hyperpolarizability; Pyridine-dicarboxylic acids
Molecular structure, NBO analysis, electronic absorption and vibrational spectral analysis of 2-Hydroxy-4-Methoxybenzophenone: Reassignment of fundamental modes
Keywords: تجزیه و تحلیل مختصات عادی; Conformational analysis; FT-IR spectra; Raman spectra; NBO; Normal coordinate analysis
Vibrational and scaled quantum chemical study of O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate, dimethoate
Keywords: تجزیه و تحلیل مختصات عادی; Dimethoate; Infrared; Raman; DFT calculations; Normal coordinate analysis; SQM force field
Experimental (FT-IR and FT-RS) and theoretical (QC-DFT) studies of vibrational modes and molecular structure of new low-temperature phases of [Ru(NH3)6](BF4)3 and [Ru(NH3)6](ClO4)3
Keywords: تجزیه و تحلیل مختصات عادی; Ionic coordination compounds; Hexaammineruthenium(III) tetrafluoroborate and chlorate(VII); X-ray single crystal diffraction; Density functional theory; Potential energy distribution; Normal coordinate analysis
Vibrational analyses of 1,3-dibenzoyl-4,5-dihydro-1H-imidazole-2-thione and 1,3-dibenzoyl tetrahydropyrimidine-2(1H)-thione by normal coordinate treatment
Keywords: تجزیه و تحلیل مختصات عادی; Vibrational analysis; Thione; Imidazole; Atomic charge; NBO analysis; Normal coordinate analysis
Vibrational analysis of 1-methyl-pyridinium-2-aldoxime and 1-methyl-pyridinium-4-aldoxime cations
Keywords: تجزیه و تحلیل مختصات عادی; 1-Methyl-pyridinium-2-aldoxime chloride; 1-Methyl-pyridinium-4-aldoxime chloride; Normal coordinate analysis; Infrared; Raman
Vibrational spectra and DFT study of anticancer active molecule 2-(4-Bromophenyl)-1H-benzimidazole by normal coordinate analysis
Keywords: تجزیه و تحلیل مختصات عادی; Vibrational spectra; DFT calculation; PES scan; Normal coordinate analysis; NBO analysis; ICT;
Vibrational fundamentals and natural bond orbitals analysis of some tri-fluorinated benzonitriles in ground state
Keywords: تجزیه و تحلیل مختصات عادی; Tri-fluorobenzonitriles; FTIR spectra; Raman spectra; NBO; Molecular geometry; Normal coordinate analysis;
Vibrational spectroscopic study on 2-[2-(4-dipropylamino-phenyl)-vinyl]-1,3,3-trimethyl-3H-indolium chloride
Keywords: تجزیه و تحلیل مختصات عادی; Styryl dye; Vibrational spectra; Quantum chemistry; Normal coordinate analysis; Spectrum simulation; Solvent effect;
Infrared, Raman and NMR spectra, conformational stability, normal coordinate analysis and B3LYP calculations of 5-amino-4-cyano-3-(methylthio)-1H-pyrazole-1-carbothioamide
Keywords: تجزیه و تحلیل مختصات عادی; Conformational stability; Vibrational assignment; NMR spectra; Normal coordinate analysis; Barriers to internal rotation; DFT calculations
Vibrational contributions to the second-order nonlinear optical properties of Ï-conjugated structure acetoacetanilide
Keywords: تجزیه و تحلیل مختصات عادی; DFT; Normal coordinate analysis; Charge transfer; NBO; Conjugation; Hyperpolarizability;
Vibrational spectra and normal coordinate analysis of plant growth regulator 1-naphthalene acetamide
Keywords: تجزیه و تحلیل مختصات عادی; Vibrational spectra; DFT; Normal coordinate analysis; PED; NBO; Conjugation
Ab initio/DFT electronic structure calculations, spectroscopic studies and normal coordinate analysis of 2-chloro-5-bromopyridine
Keywords: تجزیه و تحلیل مختصات عادی; 2-Chloro-5-bromopyridine; FT-IR; FT-Raman; Vibrational spectra; Normal coordinate analysis; Ab initio; DFT;
A combined DFT and vibrational spectroscopy study of the nickel and zinc O,O-diethyldithiophosphate complexes
Keywords: تجزیه و تحلیل مختصات عادی; Zinc and nickel complexes; FTIR; NIR FT Raman; Quantum chemistry; Normal coordinate analysis;
Ab initio, DFT calculation and vibrational analysis of 2,4,6-trinitrotoluene
Keywords: تجزیه و تحلیل مختصات عادی; Trinitrotoluene; Raman vibrational frequencies; Normal coordinate analysis; Raman intensities; B3LYP; MP2; Sadlej pVTZ basis
Vibrational spectra, ab initio/DFT electronic structure calculations, and normal coordinate analysis of 2-bromo-5-fluorobenzaldehyde
Keywords: تجزیه و تحلیل مختصات عادی; 2-Bromo-5-fluorobenzaldehyde (BFB); FT-IR; FT-Raman; Vibrational spectra; Normal coordinate analysis; Ab initio; DFT
FTIR and Raman spectra and SQM force field calculation for vibrational analysis of 2,3,4- and 2,3,6-tri-fluoro-anilines
Keywords: تجزیه و تحلیل مختصات عادی; 2,3,4- and 2,3,6-Tri-fluoro-anilines; FTIR spectra; Raman spectra; ab initio calculations; Molecular geometries; Normal coordinate analysis
Tautomerism, normal coordinate analysis, vibrational assignments, calculated IR, Raman and NMR spectra of adenine
Keywords: تجزیه و تحلیل مختصات عادی; Adenine; Tautomerism; Vibrational assignments; NMR spectra; Normal coordinate analysis; DFT calculations
Formyl- and acetylindols: Vibrational spectroscopy of an expectably pharmacologically active compound family
Keywords: تجزیه و تحلیل مختصات عادی; Indole derivatives; Raman; FT-IR; Acetyl; Formyl; Normal coordinate analysis
A DFT study on the vibrational spectroscopy of protoporphyrin IX
Keywords: تجزیه و تحلیل مختصات عادی; Protoporphyrin IX; Vibrational spectra; Quantum chemistry; Molecular geometry; Normal coordinate analysis; Spectrum simulation;
MP2, MP3 and MP4 versus DFT-B3LYP energies and vibrational assignments of near-planar carbamoyl azide and ketene
Keywords: تجزیه و تحلیل مختصات عادی; Structural stability; Normal coordinate analysis; Vibrational spectra and assignments; Carbamoyl azide; Carbamoyl ketene
DFT calculations of the structures and vibrational spectra of the [Fe(bpy)3]2+ and [Ru(bpy)3]2+ complexes
Keywords: تجزیه و تحلیل مختصات عادی; Resonance Raman spectroscopy; FTIR spectroscopy; Metal complexes; DFT; Quantum chemistry; Normal coordinate analysis;
Conformational stability, barriers to internal rotation of 2-aminothiophenol (d0 and d3): A combined vibrational and theoretical approach
Keywords: تجزیه و تحلیل مختصات عادی; 2-Aminothiophenol; Vibrational spectra; Normal coordinate analysis; Barriers to internal rotation and ab initio calculations;
Analysis of vibrational spectra of l-alanylglycine based on density functional theory calculations
Keywords: تجزیه و تحلیل مختصات عادی; DFT; Normal coordinate analysis; PES scan; NBO analysis; PED
FT-Raman and FTIR spectra, normal coordinate analysis and ab initio computations of (2-methylphenoxy)acetic acid dimer
Keywords: تجزیه و تحلیل مختصات عادی; Vibrational spectra; DFT calculation; Normal coordinate analysis; Counterpoise method; NBO analysis
Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,3,4-and 2,3,6-tri-fluoro-benzonitriles
Keywords: تجزیه و تحلیل مختصات عادی; 2,3,4- and 2,3,6-Tri-fluoro-benzonitriles; FTIR spectra; Raman spectra; Vibrational frequencies; Ab initio calculations; Molecular geometry; Atomic charges; Normal coordinate analysis;
Theoretical study on the vibrational spectra of methoxy- and formyl-dihydroxy-trans-stilbenes and their hydrolytic equilibria
Keywords: تجزیه و تحلیل مختصات عادی; Methoxy- and formyl-dihydroxy-trans-stilbenes; Resveratrol; DFT calculations; Optimized structure; Simulated vibrational spectra; Normal coordinate analysis; Thermodynamic equilibria
Fourier transform infrared and Raman spectral assignments and analysis of 7-amino-4-trifluoromethylcoumarin
Keywords: تجزیه و تحلیل مختصات عادی; FTIR; FT-Raman; Normal coordinate analysis; Coumarin
Quantum chemical and spectroscopic analysis of calcium hydroxyapatite and related materials
Keywords: تجزیه و تحلیل مختصات عادی; Cluster approximation; Calcium orthophosphate; Hydroxyapatite; Quantum chemical simulation; Ab initio; Normal coordinate analysis
Vibrational spectroscopy of resveratrol
Keywords: تجزیه و تحلیل مختصات عادی; Resveratrol; Vibrational spectra; Atomic net charges; Stilbenoid; Quantum chemistry; Normal coordinate analysis
Vibrational spectra and normal co-ordinate analysis of 2-aminopyridine and 2-amino picoline
Keywords: تجزیه و تحلیل مختصات عادی; Vibrational spectra; 2-Aminopyridine; 2-Amino picoline; FT-R and FT-IR spectra; Normal coordinate analysis
Normal coordinate analysis and crystal structure of N,N-dimethyl-N′-(2-chloro-benzoyl)thiourea
Keywords: تجزیه و تحلیل مختصات عادی; Crystal structure; Vibrational analysis; Normal coordinate analysis; Valence force field; Benzoyl thiourea
The molecular structure and the puckering potential function of silacyclobutane as determined by gas electron diffraction and relaxation constraints from ab initio calculations
Keywords: تجزیه و تحلیل مختصات عادی; Silacyclobutane; Electron diffraction; Ab initio calculations; Ring puckering; Normal coordinate analysis
Molecular geometry and vibrational spectroscopy of potassium O,O-diethyldithiophosphate
Keywords: تجزیه و تحلیل مختصات عادی; O,O-diethyldithiophosphate; Infrared and Raman spectra; Quantum chemistry; Normal coordinate analysis;
Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal coordinate analysis
Keywords: تجزیه و تحلیل مختصات عادی; Thiophene-2-aldehyde; Conformers; DFT; Normal coordinate analysis;
Experimental and quantum chemical study on the vibrational spectroscopy of N-methylphenothiazines: Part 1
Keywords: تجزیه و تحلیل مختصات عادی; Phenothiazines; Vibrational spectra; Quantum chemistry; Normal coordinate analysis; Substituent effect;
Vibrational spectra and normal coordinate analysis of diazepam, phenytoin and phenobarbitone
Keywords: تجزیه و تحلیل مختصات عادی; FTIR spectra; FTRaman spectra; Normal coordinate analysis; Diazepam; Phenytoin; Phenobarbitone
Vibrational spectral investigation on xanthine and its derivatives-theophylline, caffeine and theobromine
Keywords: تجزیه و تحلیل مختصات عادی; Vibrational spectra; Normal coordinate analysis; FTIR spectra; FT Raman spectra; Xanthine; Caffeine; Theophylline; Theobromine;
DFT normal coordinate analysis of the vibrational spectra of iron and germanium corroles
Keywords: تجزیه و تحلیل مختصات عادی; Corrole; DFT; NCA; Simulated NIS; OECorr; octaethylcorrole; TPCorr; triphenylcorrole; DFT; density functional theory; HF; Hartree Fock; NCA; normal coordinate analysis; NIS; nuclear inelastic spectra;