Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species

Abstract

Quantum chemical calculations have been carried out on C4H4N2 isomeric molecular species using the G4 method and compared with experimental values were available, probing parameters like thermochemistry, structural parameters (e.g. Bond length, bond angles), rotational constants, vibrational spectroscopy and dipole moments. Pyrimidine was discovered to be the most stable of all the isomers with \DeltafH0 =37.1 kcal/mol. A critical analysis showed high correlation and consistency between the computed and experimental values of all the parameters under study and therefore providing the needed rationale to validate the values provided for the isomers which do not have available experimental data.