Simple quantum computation composition, DFT modeling, spectroscopic characterization, and charge, NLO analysis of the novel pyridopyrimidineamide

Abstract

Reaction of 6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxaldehyde (1) with 2-cyano-N-phenylacetamide (2) in boiling DMF containing TEA afforded the novel 7-amino-1,3-dimethyl-2,4-dioxo-N-phenyl-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxamide (3, ADDPPC). The Spectroscopic profile of ADDPPC was examined using FT-IR, UV, 1H and 13C NMR techniques. DFT/B3LYP method simulations with 6–311++G (d,p) basis sets provided the geometrical parameters and global energy. The PES technique was employed for structural confirmation of ADDPPC by considering the geometry around C6–C14 bond using Gaussian software, and the computational results detect the stable structure of ADDPPC to be conformer II which has the lowest energy. The molecule's geometry was adjusted to perfection, and the vibrational spectral data was calculated. The delocalization of electrons and the accompanying attraction between orbitals demonstrates that the lone pair transition has larger stabilization energy than the remaining electrons, according to the NBO study. The 1H and 13C NMR chemical shifts were calculated using the GIAO method, and the experimental chemical shifts were compared with the theoretical values for the stable conformer. The electronic properties, HOMO and LUMO energies, are performed with TD-DFT, that agree well with the experimental findings. Besides, the highly reactive nature of the molecule in the frontier molecular orbitals (FMO) is identified with MEP and global reactivity descriptor analysis.