R. Pradeep, K. Naresh, T. Hussain
Aug 1, 2019
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Chemical Data Collections
Abstract
Abstract The symmetrical trans-1,2-diformyldiimide has been prepared by the condensation reaction between formic acid and hydrazine hydrate in the presence of metal(II) nitrate hexahydrate (M = Co or Ni) in an aqueous medium. The crystal structure acquires planar geometry and C2h symmetry, which is centro-symmetric and 4Au and 8Bu modes are IR active. The interaction energies were calculated using energy framework visualization. The electrostatic energy (E'ele = −46.8 KJ mol−1) framework is dominant over the dispersion energy (E'dis = −40.2 KJ mol−1) framework. The Mulliken charge distribution was calculated using B3LYP/6311+G (d, p) and the charge transfer during the reaction is confirmed by this study. The structure was optimized by density functional theory at B3LYP level with 6-311+G (d, p) basis set and the vibrational frequencies were theoretically calculated. Bandgap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and electrostatic potential (ESP) were calculated.