Thus, C 2N is a potential candidate for sensing and trapping of H 2S and NH 3 analytes. Band gaps decrease while LUMO energies for oligopyroles increase upon interaction with NH 3. Among eight analytes efficient lowering of HOMO-LUMO energy gap (2.52 eV) is observed for NH 2N. In NH3, the HOMO (Highly Occupied Molecular Orbital) is a mostly nitrogen based orbital that corresponds to the Lone pair of electrons. FMO analysis reveals that a significant decrease in HOMO-LUMO energy gap is observed when charge is shifted from analytes to C 2N surfaces.
In present study, a comparative analysis of amylamine and its two potential isomers, iso-amylamine and tert-amylamine, has been performed using density functional theory with B3LYP method and 6-311G(d,p) as the basis set. The HOMO-LUMO energy gaps for PH 2N (3.42 eV), H 2 2N (2.84 eV) and NH 2N (2.52 eV) are consistent with the results of interaction energy and SAPT0 analysis. Amylamine constitutes an important class of organic compounds which exists in a variety of ammonia derivatives. The least value of SAPT0 resulted due to enhanced repulsive part of NF 2N complex. A visual inspection of the orbitals shows that the nitrogen atom of the ammonia molecule were to approach the boron atom in boron trichloride, there would be constructive (green-red) overlap. The SAPT0 results corroborate nicely with the results of adsorption energy expect for NF 3. The smaller energy difference is between the ammonia HOMO and boron trichloride LUMO. SAPT0 analysis shows that electrostatic factor remains dominant in hydrogen containing analytes, while dispersion factor is dominant in halogen containing analytes. For studied analytes, adsorption energy ranges from −21.56 to −6.91 kcal/mol.
#HOMO AND LUMO OF AMMONIA DOWNLOAD#
The adsorption of all analytes on C 2N surface is evaluated by using adsorption energy, non-covalent interactions, quantum theory of atoms in molecule, symmetry adopted perturbation theory, natural bond orbital (NBO), and frontier molecular orbital (FMOs) analysis. Download Table HOMOLUMO gap and dipole moments of ammonia clusters at RHF/6-31++G(d,p) level geometry from publication: Ab initio investigations on neutral clusters of ammonia: (NH 3) n ( n2. Electron rich nitrogenated holey graphene C 2N - h 2D material with controlled pore size is explored as an efficient sensor and adsorption material for toxic and warfare agents (NH 3, H 2S, PH 3, HCN and HF, NF 3, NCl 3, COCl 2).
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