title: Vibrational spectra, HOMO, LUMO, MESP surfaces and reactivity descriptors of amylamine and its isomers: A DFT study.
abstract: 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.
authors.affiliation: Department of Physics, Govt. Kakatiya P.G. College, Jagdalpur, Dist. Bastar, Chhattisgarh 494001, India.
authors.forename: Apoorva
authors.initials: A
authors.lastname: Dwivedi
authors.affiliation: Department of Physics, University of Lucknow, Lucknow 226007, India.
authors.forename: Ambrish Kumar
authors.initials: AK
authors.lastname: Srivastava
authors.affiliation: Department of Physics, Govt. Kakatiya P.G. College, Jagdalpur, Dist. Bastar, Chhattisgarh 494001, India. Electronic address: abhi_bajpai1234@rediffmail.com.
authors.forename: Abhishek
authors.initials: A
authors.lastname: Bajpai
mesh_terms: D000588:Amines / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D000588:Amines; C005264:n-amylamine
keywords: Amylamine; Chemical reactivity; DFT; Isomers; Vibrational analysis