| 000 | 05055nam a2201225Ia 4500 | ||
|---|---|---|---|
| 000 | 02877ntm a2200205 i 4500 | ||
| 001 | 87380 | ||
| 003 | 0 | ||
| 005 | 20250920173729.0 | ||
| 008 | 221221n 000 0 eng d | ||
| 010 |
_z _z _o _a _b |
||
| 015 |
_22 _a |
||
| 016 |
_2 _2 _a _z |
||
| 020 |
_e _e _a _b _z _c _q _x |
||
| 022 |
_y _y _l _a2 |
||
| 024 |
_2 _2 _d _c _a _q |
||
| 028 |
_a _a _b |
||
| 029 |
_a _a _b |
||
| 032 |
_a _a _b |
||
| 035 |
_a _a _b _z _c _q |
||
| 037 |
_n _n _c _a _b |
||
| 040 |
_e _erda _a _d _b _c |
||
| 041 |
_e _e _a _b _g _h _r |
||
| 043 |
_a _a _b |
||
| 045 |
_b _b _a |
||
| 050 |
_a _a _d _b2 _c0 |
||
| 051 |
_c _c _a _b |
||
| 055 |
_a _a _b |
||
| 060 |
_a _a _b |
||
| 070 |
_a _a _b |
||
| 072 |
_2 _2 _d _a _x |
||
| 082 |
_a _a _d _b2 _c |
||
| 084 |
_2 _2 _a |
||
| 086 |
_2 _2 _a |
||
| 090 |
_a _a _m _b _q |
||
| 092 |
_f _f _a _b |
||
| 096 |
_a _a _b |
||
| 097 |
_a _a _b |
||
| 100 |
_e _e _aJulian Andrei D. Monteclaro. _d _b4 _u _c0 _q16 |
||
| 110 |
_e _e _a _d _b _n _c _k |
||
| 111 |
_a _a _d _b _n _c |
||
| 130 |
_s _s _a _p _f _l _k |
||
| 210 |
_a _a _b |
||
| 222 |
_a _a _b |
||
| 240 |
_s _s _a _m _g _n _f _l _o _p _k |
||
| 245 | 0 |
_a _aDensity functional theory (B3LYP and CAM-B3LYP) study on the electronic spectral properties of selected polyyne metabolities / _d _b _n _cJulian Andrei D. Monteclaro. _h6 _p |
|
| 246 |
_a _a _b _n _i _f6 _p |
||
| 249 |
_i _i _a |
||
| 250 |
_6 _6 _a _b |
||
| 260 |
_e _e _a _b _f _c _g |
||
| 264 |
_3 _3 _a _d _b _cJune 2022.46 |
||
| 300 |
_e _e _c28 cm. _a83 pp. _b |
||
| 310 |
_a _a _b |
||
| 321 |
_a _a _b |
||
| 336 |
_b _atext _2rdacontent |
||
| 337 |
_3 _30 _b _aunmediated _2rdamedia |
||
| 338 |
_3 _30 _b _avolume _2rdacarrier |
||
| 340 |
_2 _20 _g _n |
||
| 344 |
_2 _2 _a0 _b |
||
| 347 |
_2 _2 _a0 |
||
| 362 |
_a _a _b |
||
| 385 |
_m _m _a2 |
||
| 410 |
_t _t _b _a _v |
||
| 440 |
_p _p _a _x _v |
||
| 490 |
_a _a _x _v |
||
| 500 |
_a _aThesis (Bachelor of Science in Chemistry) - Pamantasan ng Lungsod ng Maynila, 2022. _d _b _c56 |
||
| 504 |
_a _a _x |
||
| 505 |
_a _a _b _t _g _r |
||
| 506 |
_a _a5 |
||
| 510 |
_a _a _x |
||
| 520 |
_b _b _c _aABSTRACT: Density Functional Theory (DFT) is the most widely utilized computational method for understanding the ground and excited state properties organic compounds and Time Dependent Functional Theory (TDDFT) an extension of DFT, allows for the calculation of emission and absorption spectra. TDDFT is the most widely used and cost-effective approach for studying excited states and predicting UV-Vis and ECD spectra among the techniques used to compute electronic transitions. In this study, a DFT study on the electronic spectral properties of ten (10) polyyne metabolities have been conducted. The structure and the UV-Vis profiles of the samples were obtained from literature. Two (2) density functionals were employed, namely B3LYP and CAM-B3LYP. The basis set used for both functionals is def2-TZVP for computational convenience. The 3D structures employed underwent geometry optimizations. The length of conjugation and HOMO-LUMO energy gap was correlated to the calculated experimental lambda max. It was found that as the length of conjugation increases, the value of the lambda max increases as well. On the other hand, a low value for the HOMO-LUMO energy gap will yield a lower value for the lambda max. The molecular electrostatic potential (MESP) maps were also generated and analysed. It was found that the linear chains of the polyyne metabolites have neutral potentials. Following geometry optimization, TDDFT techniques was applied in order to compute the excited states of the polyyne metabolites and to generate their UV-Vis absorption spectrum. The lambda max values calculated from the B3LYP and CAM-B3LYP functionals were compared to literature values. After calculating the percent relative deviations, it was found that CAM-B3LYP produced values with close similarity to literature with a %R.D. of -0.66%, while B3LYP yielded a %R.D. value of 9.76%. It can be therefore concluded that the CAM-B3LYP/def2-TZVP level of theory can be employed in predicting the electronic spectral properties of polyynes and pollen-like compounds. _u |
||
| 521 |
_a _a _b |
||
| 533 |
_e _e _a _d _b _n _c |
||
| 540 |
_c _c _a5 |
||
| 542 |
_g _g _f |
||
| 546 |
_a _a _b |
||
| 583 |
_5 _5 _k _c _a _b |
||
| 590 |
_a _a _b |
||
| 600 |
_b _b _v _t _c2 _q _a _x0 _z _d _y |
||
| 610 |
_b _b _v _t2 _x _a _k0 _p _z _d6 _y |
||
| 611 |
_a _a _d _n2 _c0 _v |
||
| 630 |
_x _x _a _d _p20 _v |
||
| 648 |
_2 _2 _a |
||
| 650 |
_x _x _a _d _b _z _y20 _v |
||
| 651 |
_x _x _a _y20 _v _z |
||
| 655 |
_0 _0 _a _y2 _z |
||
| 700 |
_i _i _t _c _b _s1 _q _f _k40 _p _d _e _a _l _n6 |
||
| 710 |
_b _b _t _c _e _f _k40 _p _d5 _l _n6 _a |
||
| 711 |
_a _a _d _b _n _t _c |
||
| 730 |
_s _s _a _d _n _p _f _l _k |
||
| 740 |
_e _e _a _d _b _n _c6 |
||
| 753 |
_c _c _a |
||
| 767 |
_t _t _w |
||
| 770 |
_t _t _w _x |
||
| 773 |
_a _a _d _g _m _t _b _v _i _p |
||
| 775 |
_t _t _w _x |
||
| 776 |
_s _s _a _d _b _z _i _t _x _h _c _w |
||
| 780 |
_x _x _a _g _t _w |
||
| 785 |
_t _t _w _a _x |
||
| 787 |
_x _x _d _g _i _t _w |
||
| 800 |
_a _a _d _l _f _t0 _q _v |
||
| 810 |
_a _a _b _f _t _q _v |
||
| 830 |
_x _x _a _p _n _l0 _v |
||
| 942 |
_a _alcc _cBK |
||
| 999 |
_c25451 _d25451 |
||