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Natural Bond Orbital (NBO) Population Analysis of an Energetic Molecule 1-Phenyl-2-Nitroguanidine

Chinniagounder Theivarasu and Rangaswamy Murugesan

The DFT study was carried out using Gaussian 03 software package to appraise the molecular structure of high energy compound 1-phenyl-2-nitroguanidine at B3LYP/6-311++G(d,p) level. Natural Bond Orbital (NBO) analysis of the molecule was carried out in order to understand the electronic structure and hybridization of the atoms at same level of theory. The hyper conjugative interactions and charge delocalization acquired from NBO analysis was used to investigate the stability of compound. The π electron delocalization parameter (Q) as a geometrical indicator of a local aromaticity and the geometry based Harmonic Oscillator Measure Aromaticity (HOMA) have also been calculated at the same level of theory. The electron density based Fukui function was used to envisage the reactive site. On the basis of the principle of statistical thermodynamics, the standard molar heat capacity (ô€œ¥ô€­®,ô€­« θ ), standard molar entropy (ô€œµô€­« θ ) and standard molar enthalpy (ô€œªô€­« θ ) from 200 to 800 K were derived from the scaled frequencies. The dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the molecule have also been reported.