Electron transport and nonlinear optical properties of substituted aryldimesityl boranes: a DFT study

A comprehensive theoretical study was carried out on a series of aryldimesityl borane (DMB) derivatives using Density Functional theory. Optimized geometries and electronic parameters like electron affinity, reorganization energy, frontiers molecular contours, polarizability and hyperpolarizability...

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Veröffentlicht in:	PloS one 2014-12, Vol.9 (12), p.e114125-e114125
Hauptverfasser:	Pandith, Altaf Hussain, Islam, Nasarul
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminum Analysis Boranes Boranes - chemistry Boron Density functional theory Derivatives Dipole moments Electron affinity Electron Transport Energy Excitation Light emitting diodes Materials substitution Models, Theoretical Molecular orbitals Nonlinear optics Optical materials Optical properties Optics Parameters Photovoltaic cells Physical Sciences Polarizability Quantum Theory Studies Theory Thermodynamics
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