Table 2.

Calculated gas phase energy, and energetic descriptors for investigated compound.

Compound	Gas phase energy	EH	EL	(EH -EL)	Χ	µ	η	S	ω	Ϭ	∆Nmax	Dipole
	(Kcal/mol)	(eV)	(eV)	(eV)	(eV)	(eV)	(eV)	(eV–1)	(eV)	(eV)	(e)	(debye)
2a	− 2.09 × 1003	− 5.5368	− 2.1340	3.403	3.835	− 3.835	1.701	0.851	4.323	0.588	2.2543	11.735
2b	− 2.02 × 1003	− 5.6493	−  2.2011	3.448	3.925	− 3.925	1.724	0.862	4.468	0.580	2.2766	10.703
2c	− 2.40 × 1003	− 5.7892	−  2.2519	3.537	4.021	− 4.021	1.769	0.884	4.570	0.565	2.2732	8.202
2d	− 2.15 × 1003	− 5.9575	−  2.7981	3.159	4.378	− 4.378	1.580	0.790	6.066	0.633	2.7713	5.145
2e	− 2.40 × 1003	− 6.0750	−  2.2486	3.826	4.162	− 4.162	1.913	0.957	4.527	0.523	2.1753	8.256
2f.	− 2.28 × 1003	− 5.2973	−  3.1307	2.167	4.214	− 4.214	1.083	0.542	8.196	0.923	3.8901	5.439
4a	− 2.32 × 1003	− 5.5697	−  2.1003	3.469	3.835	− 3.835	1.735	0.867	4.239	0.576	2.2108	12.066
4b	− 2.45 × 1003	− 6.1983	−  2.6910	3.507	4.445	− 4.445	1.754	0.877	5.633	0.570	2.5345	4.465
4c	− 2.53 × 1003	− 5.9731	−  2.9909	2.982	4.482	− 4.482	1.491	0.746	6.736	0.671	3.0058	6.499
4d	− 2.59 × 1003	− 5.3781	−  2.9557	2.422	4.167	− 4.167	1.211	0.606	7.168	0.826	3.4404	8.026