Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent

Beena, T.; Sudha, L.; Nataraj, A.; Balachandran, V.; Kannan, D.; Ponnuswamy, M. N.

doi:10.1186/s13065-016-0230-8

Table 4 NBO results showing the formation of Lewis and non Lewis orbitals of MBDC molecule by B3LYP/6-31G + (d,p) method

From: Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent

Bond (A–B)	ED/energy (a.u.)	ED_A %	ED_B %	NBO	s %	p %
σ C8–C9	1.97667	50.31	49.69	0.7093 (sp^2.03) 0.7049 (sp^2.71)	32.95 26.97	67.02 72.98
σ C8–C9	−0.65200	50.31	49.69	0.7093 (sp^2.03) 0.7049 (sp^2.71)	32.95 26.97	67.02 72.98
σ C8–C13	1.97727	51.86	48.14	0.7201 (sp^2.48) 0.6938 (sp^1.52)	28.69 39.66	71.27 60.28
σ C8–C13	−0.68595	51.86	48.14	0.7201 (sp^2.48) 0.6938 (sp^1.52)	28.69 39.66	71.27 60.28
σ C9–H28	1.96228	63.78	36.22	0.7986 (sp^3.34) 0.6019 (sp^0.00)	23.04 99.95	76.91 00.05
σ C9–H28	−0.51190	63.78	36.22	0.7986 (sp^3.34) 0.6019 (sp^0.00)	23.04 99.95	76.91 00.05
σ C10–C14	1.97139	51.60	48.40	0.7184 (sp^1.82) 0.6957 (sp^1.91)	35.47 34.37	64.50 65.59
σ C10–C14	−0.70409	51.60	48.40	0.7184 (sp^1.82) 0.6957 (sp^1.91)	35.47 34.37	64.50 65.59
σ C11–C17	1.97581	51.16	48.84	0.7153 (sp^1.62) 0.6989 (sp^2.00)	38.17 33.31	61.80 66.64
σ C11–C17	−0.71570	51.16	48.84	0.7153 (sp^1.62) 0.6989 (sp^2.00)	38.17 33.31	61.80 66.64
σ H30–C14	1.98112	37.66	62.34	0.6137 (sp^0.00) 0.7896 (sp^2.37)	99.95 29.65	00.05 70.31
σ H30–C14	−0.53074	37.66	62.34	0.6137 (sp^0.00) 0.7896 (sp^2.37)	99.95 29.65	00.05 70.31
σ C17–C16	1.97651	50.46	49.54	0.7103 (sp^1.79) 0.7039 (sp^1.88)	35.85 34.75	64.11 65.20
σ C17–C16	−0.25929	50.46	49.54	0.7103 (sp^1.79) 0.7039 (sp^1.88)	35.85 34.75	64.11 65.20
σ C17–H33	1.97906	63.18	36.782	0.7948 (sp^2.24) 0.6068 (sp^0.00)	30.81 99.95	69.15 00.04
σ C17–H33	−0.52986	63.18	36.782	0.7948 (sp^2.24) 0.6068 (sp^0.00)	30.81 99.95	69.15 00.04
σ C7–H26	1.96715	63.87	36.13	0.7992 (sp^2.36) 0.6011 (sp^0.00)	29.74 99.95	70.22 00.05
σ C7–H26	−0.52611	63.87	36.13	0.7992 (sp^2.36) 0.6011 (sp^0.00)	29.74 99.95	70.22 00.05
σ C2–H18	1.98162	62.58	37.42	0.7911 (sp^2.34) 0.6117 (sp^0.00)	29.94 99.95	70.02 00.05
σ C2–H18	−0.52927	62.58	37.42	0.7911 (sp^2.34) 0.6117 (sp^0.00)	29.94 99.95	70.02 00.05
σ C6–H25	1.98170	62.53	37.47	0.7908 (sp^2.34) 0.6121 (sp^0.00)	29.93 99.95	70.03 00.05
σ C6–H25	−0.53031	62.53	37.47	0.7908 (sp^2.34) 0.6121 (sp^0.00)	29.93 99.95	70.03 00.05
σ C5–H24	1.98119	62.30	37.70	0.7893 (sp^2.37) 0.6140 (sp^0.00)	29.62 99.95	70.34 00.05
σ C5–H24	−0.52761	62.30	37.70	0.7893 (sp^2.37) 0.6140 (sp^0.00)	29.62 99.95	70.34 00.05
σ C20–H21	1.98750	62.42	37.58	0.7901 (sp^3.12) 0.6130 (sp^0.00)	24.25 99.95	75.70 00.05
σ C20–H21	−0.51049	62.42	37.58	0.7901 (sp^3.12) 0.6130 (sp^0.00)	24.25 99.95	75.70 00.05
LP(1) O27	1.97789			sp^0.70	58.63	41.30
LP(1) O27	−0.69724			sp^0.70	58.63	41.30
LP(2) O27	1.83804			sp^99.99	00.05	99.66
LP(2) O27	−0.26311			sp^99.99	00.05	99.66
LP(1) O12	1.95794			sp^1.89	34.56	65.38
LP(1) O12	−0.54749			sp^1.89	34.56	65.38
LP(2) O12	1.76210			sp^1.00	00.00	99.88
LP(2) O12	−0.33734			sp^1.00	00.00	99.88

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ISSN: 2661-801X

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