Vibrational spectra, HOMO, LUMO, MESP surfaces and reactivity descriptors of amylamine and its isomers: A DFT study

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 149; pp. 343 - 351
• Main Authors: Dwivedi, Apoorva, Srivastava, Ambrish Kumar, Bajpai, Abhishek
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 05.10.2015
• Subjects: Amines - chemistry; Amylamine; Chemical reactivity; DFT; Isomerism; Isomers; Models, Molecular; Quantum Theory; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Vibrational analysis; Amylamine; Vibrational analysis; DFT; Chemical reactivity; Isomers
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2015.04.042

Amylamine constitutes an important class of organic compounds which exists in a variety of ammonia derivatives. 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 equilibrium structures of amylamine as well as its iso and tert forms have been obtained. The vibrational spectroscopic analysis has been carried out for the three molecules and complete assignments to all possible modes have been offered. The HOMO, LUMO and MESP surfaces are analyzed to discuss the chemical reactivity patterns in the molecules. A number of reactivity parameters have been calculated to further explain their chemical reactivity. The thermodynamic and nonlinear optical parameters are also calculated and discussed. [Display omitted] •Comparative analysis of amylamine and its two isomers has been performed using D.F.T.•The equilibrium structures of amylamine as well as its iso and tert forms have been obtained.•Complete vibrational assignments have been carried out for the three molecules for all possible modes.•The HOMO, LUMO and MESP surfaces are analyzed to discuss the chemical reactivity in the molecules.•A number of reactivity parameters has been calculated to further explain their chemical reactivity. Amylamine constitutes an important class of organic compounds which exists in a variety of ammonia derivatives. 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 equilibrium structures of amylamine as well as its iso and tert forms have been obtained. The vibrational spectroscopic analysis has been carried out for the three molecules and complete assignments to all possible modes have been offered. The HOMO, LUMO and MESP surfaces are analyzed to discuss the chemical reactivity patterns in the molecules. A number of reactivity parameters have been calculated to further explain their chemical reactivity. The thermodynamic and nonlinear optical parameters are also calculated and discussed.