Chemically accurate conformational energies for aziridine-2-carbonitrile

Abstract

The energy of trans-aziridine-2-carbonitrile relative to cis-aziridine-2-carbonitrile was determined by carrying out extensive ab initio computations. The coupled cluster technique was used to determine the higher order computations, that includes perturbative estimate of the triple excitations. The electronic energy of the transition structure connecting the two conformers was determined to be 77.15 kJ/mol higher than the cis-isomer.