Rotational and Vibrational Signatures of Astrophyscially relevant Gas-Phase Stereo-isomeric Species of Proteinogenic Amino acid Leucine

Abstract The search for life-supporting molecules in outer space is an ever-growing endeavour. Towards this, the computational chemistry supporting the astronomical spectroscopic observations is becoming a valuable tool to unravel the complex chemical network in interstellar medium (ISM). In the present work, quantum-mechanical computations, accounting for anharmonic effects, are performed to obtain the rotational and vibrational line-data for the gas-phase conformers of proteinogenic amino acid Leucine and its isomeric species predicted to be involved in its stereoinversion under the extreme environment of ISM. These species exhibit diverse chemistry including branched skeleton and zwitterionic ammonium ylides. A few of the species have significantly high dipole moment, which can act as tracer for the conformers of Leucine having low dipole moment. Besides this, the species, which are terrestrially less stable, can be of significant importance to the astronomers. Notably, the spectral database generated in this work can assist in the detection of proteinogenic Leucine and its isomeric species in different regions of ISM.