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Study of the molecular properties and natural bond orbital analysis of some acyloxy nitroso compounds by density functional theory method

Nosrat Madadi Mahani, Fatemeh Saeidi, Ehsan Mirparizi

Acyloxy nitroso compounds as new HNO donors can hydrolyze to nitroxyl, a nitrogen monoxide with distinct chemistry and biology. Many acyloxynitroso compounds, illustrate a bright brilliant blue color because of their nï‚®ð* electronic transition. In the present work, we are attempting to study the bonding natures of acyloxynitroso compounds by using density functional theory at the B3LYP level. Calculations of quantum chemical were performed with 6-31G (d, p) basis set implemented in Gaussian09 program. Obtained geometries from calculations of density functional theory were used to carry out Natural bond orbital analysis. In this analysis, stabilization energy related to the delocalization trend of electrons from donor to acceptor orbitals, was calculated. If the stabilization energy E(2) between a donor bonding orbital and an acceptor orbital is big, then there is a powerful interaction between them. The great stabilizing efficacy is due to the strong orbital interactions between the lone pair orbitals of O (8) and ð antibonding C9-O11. The redistribution of electron density in various bonding and antibonding orbitals and E(2) energies have been calculated by natural bond orbital analysis using DFT method to give clear evidence of stabilization originating from the hyperconjugation of different intramolecular interactions.