A Quantum Computational HLG, Fukui and NBO Analysis of ISM Formamide

  • P. Gayathri, Dr. P. Udhayakala


The origin of life is wondered ever by humans in all civilizations. The extraterrestrial life which is in existence remains a miracle and paved way for exploration of space molecules. The ISM which contains gases and dust, plays a key role in the development of new stars and the progression of life. To date, about 250 molecules have been identified in the interstellar medium which include both organic and inorganic molecules. Formamide (NH2CHO, FM) has been deliberated as an active key harbinger. Formamide is always chosen as a model for examining biological system which reveals the peptide type of bonding and DNA structures. Its presence was indeed detected in the gas-phase interstellar media, in the long-period comet Hale−Bopp, and tentatively also in the solid phase on grains around the young stellar object W33A, as well as in the protostellar source NGC 7538 IRS9.The structure was optimized quantum chemically using Density Functional Theory (DFT) at B3LYP/6-311 ++ G (d, p)  in order to elucidate the frontier molecular orbital energies EHOMO (highest occupied molecular orbital energy), ELUMO(lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ) and the other parameters including global hardness (η), global softness (S), the absolute electronegativity (χ), the electrophilicity index (ω)Infrared intensities were also calculated. Mulliken charges and Molecular electrostatic potential (MEP) of the title compound was calculated to predict the static charges in the molecule. The thermodynamic properties standard heat capacities, standard entropy and standard enthalpy changes were also identified. A key property is electron affinity, which provides insight on several molecular thermo chemical properties as well as the abundance of anions for astronomical detection. The ionization potential presides over the formation of charged species which play a vital role in ion– molecule collisions that occurs in interstellar space. The Fukui indices identifies the reactive site for nucleophilic and electrophilic attack. The energy measure of charge transfer in the form of second order perturbation energy(E2) is also calculated.

How to Cite
P. Gayathri, Dr. P. Udhayakala. (2022). A Quantum Computational HLG, Fukui and NBO Analysis of ISM Formamide. Design Engineering, (1), 3191 - 3208. Retrieved from http://thedesignengineering.com/index.php/DE/article/view/9395