A. Arokiasamy, G. Manikandan, V. Thanikachalam, K. Gokula Krishnan, Synthesis, Spectroscopic Investigation and Computational Studies of 2-Formyl-4-(Phenyldiazenyl)Phenyl Methyl Carbonate and 4-((4-Chlorophenyl)Diazenyl)-2-Formylphenyl Methyl Carbonate, ILCPA Volume 66, International Letters of Chemistry, Physics and Astronomy (Volume 66)
    Two new compounds namely 2-formyl-4-(phenyldiazenyl)phenyl methyl carbonate (FPMC) and 4-((4-chlorophenyl) diazenyl)-2-formylphenyl methyl carbonate (CFPMC) have been synthesized and have characterized using FT-IR, FT-Raman, <sup>1</sup>H and <sup>13</sup>C NMR techniques. Computational optimization studies have been carried out using Hatree–Fock (HF) and Density Functional Theory (DFT–B3LYP) methods with 6–31+G(d, p) basis set of <i>Gaussian 09W</i> software. The stable configuration of the title compounds were achieved theoretically by potential energy surface scan analysis. The complete vibrational assignments were performed on the basis of total energy distribution (TED) and natural bonding orbital (NBO) have been studied. Various parameters such as E<sub>HOMO</sub>, E<sub>LUMO</sub>,<sub> </sub>total energy, dipole moment, polarizability, first order hyperpolarizability, zero–point vibrational energy as well as thermal properties were analyzed and reported for the title compounds.
    Diazenyl Carbonates, FT-IR, FT-Raman, NMR Spectra, Vibrational Assignments