Molecular structure, Mulliken charge, frontier molecular orbital and first hyperpolarizability analysis on 2-nitroaniline and 4-methoxy-2-nitroaniline using density functional theory.
In the present study, we made an attempt to calculate the energy gap, molecular dipole moment and first hyperpolarizability of 2-nitroaniline (2NA) and 4-methoxy-2-nitroaniline (4M2N) with a basis set 6-31G (d, p) function has been employed at density functional theory (DFT) methods. Geometry optimizations was carried out with DFT-B3LYP/6-31G (d, p), the results have revealed that intramolecular hydrogen bonding present in both the molecular system. We analyzed the energy gap, molecular dipole moment and hyperpolarizability changes due to substitution effect of the methoxy group in 2NA molecule. It is confirmed that strong electron acceptor and donor groups in a material yield higher NLO response.
Department of Physics, Presidency College (Autonomous), Chennai 600005, TN, India.
S
S
Azhagiri
Department of Physics, RKM Vivekananda College, Chennai 600004, TN, India.
S
S
Jayakumar
Department of Physics, Pachaiyappa's, Chennai 600030, TN, India.
S
S
Gunasekaran
Department of Physics, Presidency College (Autonomous), Chennai 600005, TN, India. Electronic address: dr_s_srinivasan@yahoo.com.
S
S
Srinivasan
D000814:Aniline Compounds / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D009578:Nitrobenzenes / Q000737:chemistry*; D011789:Quantum Theory
D000814:Aniline Compounds; D009578:Nitrobenzenes; C000609082:4-methoxy-2-nitroaniline; C578169:2-nitroaniline; C008625:nitroaniline
2-Nitroaniline; 4-Methoxy-2-nitroaniline; DFT; First hyperpolarizability