DFT-B3LYP versus MP2, MP3 and MP4 calculations of the structural stability of azidoketene O = C = CH-NNN

Journal of Molecular Structure: THEOCHEM

Volumn 712, Issue 1-3, 2004, Pages 131-138

  Badawi, Hassan M ^a   Förner, Wolfgang ^a   Al Saadi, Abdulaziz A ^a  

^a KING FAHD UNIVERSITY OF PETROLEUM AND MINERALS   (Saudi Arabia)

Author keywords

Azidoketene; Normal coordinate analysis; Rotational barriers; Vibrational spectra and assignments

Indexed keywords

AZIDOKETENE; CARBON; HYDROGEN; KETENE DERIVATIVE; NITROGEN; OXYGEN; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CONFORMATION; DENSITY FUNCTIONAL THEORY; ENERGY; INFRARED RADIATION; MOLECULE; RAMAN SPECTROMETRY; VIBRATION;

EID: 11144334579     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.08.047     Document Type: Article

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