1H-pyrrolo[3,2-h]quinoline: A benchmark molecule for reliable calculations of vibrational frequencies, IR intensities, and Raman activities

Journal of Physical Chemistry A

Volumn 116, Issue 48, 2012, Pages 11973-11986

  Gorski, Alexandr ^a   Gawinkowski, Sylwester ^a   Herbich, Jerzy ^a   Krauss, Oliver ^b   Brutschy, Bernhard ^b   Thummel, Randolph P ^c   Waluk, Jacek ^a  

^a INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

^b GOETHE UNIVERSITY   (Germany)

^c University of Houston   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BEST CHOICE; DATA SETS; DIFFUSE FUNCTIONS; FUNCTIONALS; HEAVY ATOMS; IR INTENSITIES; NORMAL MODES; OUT-OF-PLANE; OUT-OF-PLANE VIBRATIONS; QUANTUM CHEMICAL CALCULATIONS; RAMAN ACTIVITIES; RAMAN INTENSITIES; SPECTRAL PARAMETERS; SPECTRAL SIMULATIONS; VIBRATIONAL MODES; VIBRATIONAL STRUCTURES;

FLUORESCENCE SPECTROSCOPY; MOLECULES; QUANTUM CHEMISTRY;

MOLECULAR VIBRATIONS;

1H PYRROLO(3,2 H)QUINOLINE; 1H-PYRROLO(3,2-H)QUINOLINE; PYRROLE DERIVATIVE; QUINOLINE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; VIBRATION;

MOLECULAR STRUCTURE; PYRROLES; QUANTUM THEORY; QUINOLINES; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 84870798948     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp309618b     Document Type: Article

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