Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies

Table 4

Details of minimum energy, E_HOMO, E_LUMO, energy gap, dipole moment, and polarizability (α) of 2-oxazoline derivatives.

S. no.	Entry	Structure	Energy (hartree)	EHOMO (ev)	ELUMO (ev)	Energy gap (ev)
1	3a		−478.47	−0.2437	−0.0497	0.1940
2	3b		−593.03	−0.2253	−0.0390	0.1863
3	3c		−553.72	−0.2301	−0.0413	0.1889
4	3d		−3052.01	−0.2456	−0.0599	0.1857
5	3e		−517.79	−0.2530	−0.0218	0.2312
6	3f		−494.51	−0.2537	−0.0613	0.1924
7	3g		−799.23	−0.2371	−0.0562	0.1809
8	3h		−482.10	−0.2505	−0.0096	0.2409
9	3i		−404.66	−0.2523	−0.0028	0.2495
10	3j		−286.69	−0.2543	−0.0027	0.2516