Vibrational assignments, Frontier Molecular orbitals and Natural Bonding Orbital Analysis of 2-methyl-1-phenylpropan-2-amine

K.Rajalakshmia, V.Leelavathi
Page No: 71-85
DOI: 10.86493/VEREDAS.2022/V12I6/09
Download PDFAbstract:
The geometric parameters and theoretical vibrational frequencies of 2-methyl-1- phenylpropan-2-amine calculated using Hartree-Fock method and Density functional theory (B3LYP) methods with 6-31G(d,p) basis sets. The scaled wave numbers are compared with the experimental values. The FT-IR and FT-Raman spectra were recorded in the region of 4000–400 cm-1 and 4000 –100 cm-1 respectively. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. Mulliken analysis and thermodynamic parameters like entropy, Zero-point Vibrational energy, Specific heat, Rotational constant and Dipole moment have been calculated for the title molecule were performed by HF and DFT method.

Citations

APA: K.Rajalakshmia, V.Leelavathi (2025). Vibrational assignments, Frontier Molecular orbitals and Natural Bonding Orbital Analysis of 2-methyl-1-phenylpropan-2-amine. DOI: 10.86493/VEREDAS.2022/V12I6/09

AMA: K.Rajalakshmia, V.Leelavathi. Vibrational assignments, Frontier Molecular orbitals and Natural Bonding Orbital Analysis of 2-methyl-1-phenylpropan-2-amine. 2025. DOI: 10.86493/VEREDAS.2022/V12I6/09

Chicago: K.Rajalakshmia, V.Leelavathi. "Vibrational assignments, Frontier Molecular orbitals and Natural Bonding Orbital Analysis of 2-methyl-1-phenylpropan-2-amine." Published 2025. DOI: 10.86493/VEREDAS.2022/V12I6/09

IEEE: K.Rajalakshmia, V.Leelavathi, "Vibrational assignments, Frontier Molecular orbitals and Natural Bonding Orbital Analysis of 2-methyl-1-phenylpropan-2-amine," 2025, DOI: 10.86493/VEREDAS.2022/V12I6/09

ISNAD: K.Rajalakshmia, V.Leelavathi. "Vibrational assignments, Frontier Molecular orbitals and Natural Bonding Orbital Analysis of 2-methyl-1-phenylpropan-2-amine." DOI: 10.86493/VEREDAS.2022/V12I6/09

MLA: K.Rajalakshmia, V.Leelavathi. "Vibrational assignments, Frontier Molecular orbitals and Natural Bonding Orbital Analysis of 2-methyl-1-phenylpropan-2-amine." 2025, DOI: 10.86493/VEREDAS.2022/V12I6/09