Molecular structure and electronic properties of pyridylindolizine derivative containing phenyl and phenacyl groups: Comparison between semi-empirical calculations and experimental studies

Journal of Molecular Structure

Volumn 1034, Issue , 2013, Pages 162-172

  Cojocaru, Corneliu ^a   Rotaru, Alexandru ^a   Harabagiu, Valeria ^a   Sacarescu, Liviu ^a  

^a PETRU PONI INSTITUTE OF MACROMOLECULAR CHEMISTRY   (Romania)

Author keywords

HOMO LUMO; Indolizines; Molecular modeling; Pyridylindolizine derivatives; Semi empirical methods

Indexed keywords

AM 1 METHOD; ATOMIC CHARGE; AVERAGE RELATIVE ERROR; BEST MODEL; DEVIATION ERRORS; ELECTROSTATIC POTENTIALS; EXPERIMENTAL STUDIES; HOMO-LUMO; INDOLIZINES; METHANONE; MODELING RESULTS; MOLECULAR ORBITAL ENERGY; OPTIMIZED STRUCTURES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; SEMI-EMPIRICAL CALCULATION; SEMI-EMPIRICAL METHODS; THEORETICAL INVESTIGATIONS; VIBRATIONAL AND ELECTRONIC SPECTRA; X RAY STRUCTURE ANALYSIS; X-RAY STRUCTURE;

BINDING ENERGY; COMPUTATIONAL CHEMISTRY; ELECTRONIC PROPERTIES; MOLECULAR MODELING; MOLECULAR ORBITALS; VAPORIZATION;

X RAYS;

EID: 84867114727     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.08.027     Document Type: Article

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