International Journal of Spectroscopy / 2014 / Article / Tab 4 / Research Article
Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method Table 4 Calculated electronic absorption spectrum of (ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino) methyl) benzoate) using TD DFT/B3LYP/6-311++G(2d, 2p), with experimentally reported values by other authors in brackets.
Excited state (triplet/singlet) CI expansion coefficient Energy (eV) Wavelength calc. (nm) Oscillator Strength (f) 1(T) 0.64282 1.8590 666.95 0.0000 103→104 −0.20390 103→105 −0.11486 103→106 2(T) 0.14567 2.6252 472.28 0.0000 99→104 −0.13249 100→104 −0.14414 101→104 −0.10275 101→105 −0.24936 102→104 0.17216 103→104 0.46822 103→105 −0.28107 103→106 0.69539 3(S) 0.69539 2.7450 451.67 0.7677 103→104 4(T) 0.13579 3.1085 398.86 0.0000 98→104 0.37034 101→104 0.24413 101→105 0.26932 102→104 0.17397 102→105 0.13812 103→104 0.12732 103→105 −0.30215 103→106 −0.15823 103→107 5(T) −0.25829 3.2510 381.37 (383) 0.0000 101→104 0.54783 102→104 −0.16061 102→105 0.17231 103→105 0.18500 103→107 6(T) 0.12403 3.3508 370.01 0.0000 99→104 −0.18914 100→104 0.23302 101→104 0.10005 101→105 0.58730 103→107 7(S) 0.46263 3.4071 363.90 0.1405 102→104 0.42672 103→105 −0.18292 103→106 −0.22746 103→107 8(T) 0.38274 3.4113 363.45 0.0000 101→104 −0.15712 101→105 −0.28172 101→106 −0.18264 102→106 0.20011 103→105 0.29507 103→106 −0.12290 103→107 9(T) −0.31383 3.4452 359.88 0.0000 99→104 0.12754 99→105 −0.18356 100→104 0.15473 100→105 −0.10501 100→106 0.10458 103→105 0.10831 103→106 0.48610 103→108 10(T) 0.26533 3.4968 354.56 0.0000 98→104 −0.17532 99→104 0.14537 99→106 0.25397 100→104 0.14670 101→106 −0.13584 102→104 0.14197 102→105 0.10470 103→104 0.26216 103→105 0.28660 103→106 0.15214 103→107 11(S) 0.28917 3.5463 349.62 0.0491 101→104 −0.13634 102→104 0.44769 103→105 0.37599 103→106 0.20752 103→107 12(S) 0.30776 3.6873 336.24 0.1203 102→104 0.10328 102→107 −0.23091 103→105 0.48945 103→106 0.24268 103→107 13(T) 0.13526 3.6887 336.12 0.0000 99→104 −0.17258 100→104 0.28909 101→105 0.14313 101→106 −0.13298 101→107 −0.14420 102→105 0.31031 102→106 0.21164 102→107 0.19945 103→105 0.22837 103→106 −0.12402 103→107 14(T) 0.44193 3.7249 332.85 0.0000 98→104 −0.13986 99→105 −0.25100 101→106 −0.21945 102→105 0.22073 102→107 −0.14380 103→109 15(S) 0.54944 3.7645 329.35 0.0736 101→104 0.23402 102→104 −0.19623 103→105 −0.22900 103→106 0.18853 103→107 16(S) −0.28250 3.9579 313.25 0.1484 101→104 0.39900 102→104 0.18195 102→105 0.46966 103→107 17(S) −0.11671 4.1055 301.99 0.0048 96→104 −0.24326 98→104 0.12165 99→104 0.57103 100→104 −0.11945 103→107 0.22342 103→108 18(S) 0.11882 4.1535 298.15 0.0127 98→104 −0.21315 100→104 0.64522 103→108 19(S) 0.15321 4.2776 289.84 0.0049 96→104 0.45970 98→104 0.41273 99→104 0.19557 100→104 20(S) −0.30075 4.3829 282.88 (238) 0.3427 98→104 0.41155 99→104 −0.21058 100→104 0.25420 102→105 −0.28124 102→106