DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability

Gibbs free energies used for calculating <svg height="12.3798pt" id="M34" style="vertical-align:-3.7439pt" version="1.1" viewbox="-0.0498162 -8.6359 32.8059 12.3798" width="32.8059pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M169 380V459C122 440 66 423 24 416V392C86 384 90 382 90 317V-135C90 -201 81 -207 17 -213V-240H253V-213C176 -207 169 -201 169 -125V6C182 -1 208 -11 238 -12C368 12 487 109 487 260C487 358 421 449 310 449C298 449 279 444 261 433L169 380ZM169 346C196 367 237 389 269 389C341 389 403 329 403 221C403 109 347 37 263 37C228 37 191 53 169 76V346Z" id="g190-113"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="524" vert-adv-y="524"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,6.838,0)"><path d="M743 650H503L496 622L527 618C563 613 564 603 532 573C449 495 371 431 323 392C301 374 272 355 246 346L280 522C297 609 300 614 379 622L385 650H135L129 622C209 614 215 609 198 522L124 133C106 39 99 35 23 28L17 0H271L277 28C193 35 192 39 208 133L239 316C264 328 280 325 303 288C368 183 435 90 502 0H652L659 28C602 34 584 43 543 94C495 154 403 283 347 369L574 554C634 603 659 612 735 624L743 650Z" id="g113-76"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="755" vert-adv-y="755"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,16.689,3.603)"><path d="M433 39L423 65C413 59 399 54 387 54C370 54 352 69 352 114V299C352 352 342 392 307 422C285 440 255 449 225 449C168 437 102 399 75 379C56 365 44 353 44 339C44 315 69 296 87 296C101 296 111 303 116 319C124 349 133 371 145 385C156 397 171 404 190 404C241 404 275 364 275 291V274C253 256 180 229 120 209C65 190 39 159 39 110C39 47 88 -12 159 -12C189 -12 237 25 277 52C282 35 288 21 301 8C312 -3 333 -12 348 -12L433 39ZM275 84C256 65 221 48 195 48C164 48 124 73 124 124C124 161 146 180 185 198C206 208 254 229 275 240V84Z" id="g190-98"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="439" vert-adv-y="439"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,20.684,3.603)"><path d="M311 0V25C221 32 216 41 216 113V635C162 613 103 594 39 583V559L88 556C131 552 135 546 135 500V113C135 41 131 32 40 25V0H311Z" id="g190-213"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="338" vert-adv-y="338"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,23.303,3.603)"><path d="M469 201V252H50V201H469Z" id="g190-178"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="520" vert-adv-y="520"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,28.035,3.603)"><path d="M269 381C298 400 325 421 340 436C360 455 370 476 370 504C370 579 313 635 223 635H222C170 635 123 610 95 579L52 516L72 497C95 533 136 577 193 577C245 577 286 546 286 482C286 408 218 369 127 339L133 314C149 319 174 325 197 325C254 325 324 285 324 192C325 83 266 39 201 39C143 39 103 68 78 91C70 98 62 97 54 91C45 84 33 71 32 58C30 46 34 35 48 22C61 10 102 -12 148 -12C216 -12 410 57 410 225C410 298 357 362 269 379V381Z" id="g190-232"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="452" vert-adv-y="452"></glyph.data></g></svg>  obtained in this work.

Journal of Chemistry

tab3

Table 3

Table 3: DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability 

Table 3 | DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability 