Hartree-fock and density functional methods and IR and NMR spectroscopies in the examination of tautomerism and features of neutral 9-acridinamine in gaseous and condensed media

Journal of Physical Chemistry A

Volumn 101, Issue 3, 1997, Pages 283-292

  Rak, Janusz ^a   Skurski, Piotr ^a   Gutowski, Maciej ^b   Jóźwiak, Ludwika ^a   Błazejowski, Jerzy ^a  

^a UNIVERSITY OF GDA SK   (Poland)

^b UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; ENTHALPY; ENTROPY; HYDROGENATION; INFRARED SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; SOLVENTS; SPECIFIC HEAT; STATISTICAL MECHANICS;

ACRIDINIMINE; GAUGE INVARIANT ATOMIC ORBITALS (GIAO); HARMONIC FREQUENCIES; HARTREE FOCK (HF) METHOD; HESSIAN CALCULATIONS; HIGHEST OCCUPIED MOLECULAR ORBITALS (HOMO); LOWEST UNOCCUPIED MOLECULAR ORBITALS (LUMO); SELF CONSISTENT REACTION FIELD (SCRF) TECHNIQUE; TAUTOMERISM;

AMINES;

EID: 0030784272     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961555c     Document Type: Article

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