Theoretical description of electromagnetic nonbonded interactions of radical, cationic, and anionic NH2BHNBHNH2 inside of the B18N18 nanoring

Journal of Physical Chemistry C

Volumn 114, Issue 36, 2010, Pages 15315-15330

  Monajjemi, M ^a,e   Lee, V S ^b   Khaleghian, M ^c   Honarparvar, B ^a   Mollaamin, F ^d  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b CHIANG MAI UNIVERSITY   (Thailand)

^c ISLAMIC AZAD UNIVERSITY   (Iran)

^d ISLAMIC AZAD UNIVERSITY   (Iran)

^e UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGE; BASIS SETS; BIOMACROMOLECULES; CATIONIC FORMS; COMPLEX FORMATIONS; EIGENVALUES; ELECTRIC FIELD GRADIENTS; ELECTRICAL POTENTIAL; FERMI COUPLING CONSTANTS; GAUSSIAN CURVES; HIGHEST OCCUPIED MOLECULAR ORBITAL; HYBRID DENSITY FUNCTIONAL THEORY; HYPERFINE STRUCTURE; HYPERFINES; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NATURAL BOND ORBITAL ANALYSIS; NONBONDED INTERACTION; OPTIMIZED STRUCTURES; RADIAL COORDINATES; RELATIVE ENERGIES; ROTATIONAL SPECTRA; SPECTRAL PROPERTIES; SPECTROSCOPIC PARAMETERS; SPIN DENSITIES; STRUCTURAL CHARACTERISTICS; STRUCTURAL FEATURE; STRUCTURAL STABILITIES; VOLTAGE DIFFERENCE;

AMINO ACIDS; ATOMIC SPECTROSCOPY; CHARGE DISTRIBUTION; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; EIGENVALUES AND EIGENFUNCTIONS; ELECTRIC DISCHARGES; ELECTRIC FIELDS; ELECTROMAGNETISM; ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTRONIC STRUCTURE; MAGNETIC MATERIALS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; NANOSYSTEMS; ORGANIC ACIDS; STABILITY;

DYES;

EID: 77956527178     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp104274z     Document Type: Article

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