The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)-N′-(naphthalen-1yl)-thiourea by Hartree-Fock and density functional methods

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 72, Issue 3, 2009, Pages 561-571

  Arslan, Hakan ^a,b   Mansuroglu, Demet Sezgin ^a   VanDerveer, Don ^c   Binzet, Gun ^a  

^a MERSIN UNIVERSITY   (Turkey)

^b FAYETTEVILLE STATE UNIVERSITY   (United States)

^c CLEMSON UNIVERSITY   (United States)

Author keywords

Ab initio calculations; Crystal structure; Infrared spectrum; Thiourea derivatives

Indexed keywords

COMPLEXATION; DENSITY FUNCTIONAL THEORY; INFRARED SPECTROSCOPY; MOLECULAR PHYSICS; MOLECULAR SPECTROSCOPY; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROGRAMMING THEORY; SINGLE CRYSTALS; SPECTRUM ANALYSIS; SURFACE STRUCTURE; THIOUREAS; UREA; VIBRATIONAL SPECTRA; X RAY DIFFRACTION;

AB INITIO CALCULATIONS; B3LYP/6 31G; DENSITY-FUNCTIONAL (DF); ELEMENTAL ANALYSIS (EA); H NMR SPECTROSCOPY; HARMONIC VIBRATIONS; HARTREE FOCK (HF); INFRARED ABSORPTION SPECTROSCOPY (IRRAS); INFRARED SPECTRUM; IR SPECTRAL DATA; SPACE GROUP (SG); STABLE CONFORMERS; THIOUREA DERIVATIVES; X RAY STRUCTURES; X-RAY DIFFRACTION DATA;

CRYSTAL STRUCTURE;

N (2,2 DIPHENYLACETYL) N' (NAPHTHALEN 1YL) THIOUREA; N-(2,2-DIPHENYLACETYL)-N'-(NAPHTHALEN-1YL)-THIOUREA; NAPHTHALENE DERIVATIVE; THIOUREA;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CRYSTALLIZATION; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; INFRARED SPECTROSCOPY; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; REGRESSION ANALYSIS; SPECTROSCOPY; SYNTHESIS; TEMPERATURE; VIBRATION; X RAY DIFFRACTION;

CRYSTALLIZATION; HYDROGEN BONDING; LEAST-SQUARES ANALYSIS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NAPHTHALENES; SPECTROPHOTOMETRY, INFRARED; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS; TEMPERATURE; THIOUREA; VIBRATION; X-RAY DIFFRACTION;

EID: 58549117668     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2008.10.049     Document Type: Article

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