Rotational isomers, vibrational assignments, HOMO-LUMO, NLO properties and molecular electrostatic potential surface of N-(2 bromoethyl) phthalimide

Journal of Molecular Structure

Volumn 1005, Issue 1-3, 2011, Pages 202-213

  Karthick, T ^a   Balachandran, V ^b   Perumal, S ^c   Nataraj, A ^d  

^a Vivekanandha College of Arts and Sciences for Women   (India)

^b Government Arts College   (India)

^c S T HINDU COLLEGE   (India)

^d THANTHAI HANS ROEVER COLLEGE   (India)

Author keywords

DFT; HOMO LUMO; Hyperpolarizability; Isomers; N (2 bromoethyl) phthalimide; Vibrational spectra

Indexed keywords

DENSITY PLOTS; DFT; DONOR AND ACCEPTOR; ELECTROSTATIC POTENTIALS; ENERGY SURFACE; FIRST ORDER; FT-RAMAN; GEOMETRICAL PARAMETERS; HIGHEST OCCUPIED MOLECULAR ORBITAL; HOMO-LUMO; HYPERPOLARIZABILITY; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MOLECULAR ELECTROSTATIC POTENTIALS; NLO PROPERTIES; NON-LINEAR OPTICAL PROPERTIES; OPTIMIZED GEOMETRIES; PHTHALIMIDE; POINT CHARGE; POLARIZABILITIES; SOLID-PHASE; STABLE ISOMERS; SURFACE MAP; TOTAL ENERGY DISTRIBUTIONS; VIBRATIONAL ASSIGNMENT; VIBRATIONAL WAVENUMBERS;

ATOMIC SPECTROSCOPY; CHARGE TRANSFER; CHEMICAL BONDS; ELECTROSTATICS; GEOMETRY; ION EXCHANGE; MOLECULAR INTERACTIONS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; OPTICAL PROPERTIES; OPTIMIZATION;

ISOMERS;

EID: 80755153596     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.08.051     Document Type: Article

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