Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes

<table class="fixed-width table-group" id="tab3"><tr><td><table class="table"><colgroup><col style="width:5.41em"/><col style="width:8.71em"/><col style="width:8.88em"/></colgroup><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr class="thead"><td class="align_left"> </td><td class="align_center">Gas phase</td><td class="align_center">Aqueous solution </td></tr><tr class="thead"><td class="align_left"> </td><td class="align_center"> </td><td class="align_center"> <i>CPCM</i> </td></tr><tr class="thead"><td class="align_left">Properties</td><td class="align_center">B3LYP/6−31+G(d)</td><td class="align_center"> B3LYP/6−31+G(d)</td></tr><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr><td class="align_left"><span style="width: 17.8077ptpx;"><svg height="9.39034pt" id="M163" style="vertical-align:-3.42943pt" version="1.1" viewbox="-0.0498162 -5.96091 17.8077 9.39034" width="17.8077pt" 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="M538 96L524 119C492 88 454 63 446 63C439 63 434 70 440 101C463 223 491 341 518 448H508L433 422L401 276C355 192 240 56 188 56C163 56 154 89 163 133C184 233 207 338 235 443L230 448L152 424L58 17C40 -60 23 -143 23 -185C23 -241 42 -261 63 -261C92 -261 117 -241 125 -227L124 -221C109 -209 89 -165 89 -103C89 -55 96 -13 105 26H107C121 -3 134 -12 151 -12C172 -12 194 -5 221 16C279 61 330 124 384 194H386C381 159 377 141 368 105C343 3 363 -12 383 -12C416 -12 486 35 538 96Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,6.89,3.132)"><path d="M303 37L293 66C280 59 256 49 231 49S173 63 173 143V396H281C294 404 298 428 287 439H173V575L158 577L92 509V439H46L17 408L22 396H92V107C92 27 128 -12 192 -12C203 -12 218 -9 237 2L303 37Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,9.684,3.132)"><path d="M262 451C169 451 38 375 38 210C38 98 121 -12 261 -12C360 -12 481 64 481 227C481 351 386 451 262 451ZM249 414C337 414 385 320 385 204C385 70 333 25 272 25C189 25 134 117 134 241C134 355 189 414 249 414Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,14.306,3.132)"><path d="M303 37L293 66C280 59 256 49 231 49S173 63 173 143V396H281C294 404 298 428 287 439H173V575L158 577L92 509V439H46L17 408L22 396H92V107C92 27 128 -12 192 -12C203 -12 218 -9 237 2L303 37Z"></path></g></svg></span></td><td class="align_center">5.117</td><td class="align_center">7.292</td></tr><tr><td class="align_left"><span style="width: 15.3011ptpx;"><svg height="9.14241pt" id="M164" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -5.96091 15.3011 9.14241" width="15.3011pt" 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="M545 106L524 126C493 85 467 65 455 65C438 65 427 113 405 238C448 295 498 362 543 439L533 448L478 435C453 386 423 331 398 295H395C370 404 347 448 282 448C169 448 23 309 23 153C23 54 65 -12 128 -12C203 -12 283 70 339 155H341C360 29 380 -12 411 -12C444 -12 491 11 545 106ZM333 204C265 95 210 54 169 54C137 54 113 96 113 171C113 302 191 405 252 405C301 405 318 306 333 204Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.059,3.132)"><path d="M810 0V30C751 35 744 40 744 106V296C744 396 694 451 614 451C583 451 558 438 537 425C512 409 485 391 454 368C434 420 390 451 342 451C309 451 285 439 260 424C228 405 206 387 185 372V453C141 434 90 421 43 413V386C102 378 105 373 105 309V106C105 41 96 35 29 30V0H243V30C194 35 185 41 185 106V335C216 360 256 389 297 389C357 389 384 348 384 275V106C384 41 374 35 312 30V0H530V30C475 35 465 41 465 104V294C465 313 464 324 463 336C502 367 539 389 576 389C637 389 663 346 663 274V109C663 41 653 35 593 30V0H810Z"></path></g></svg></span></td><td class="align_center">14.298</td><td class="align_center">18.725</td></tr><tr><td class="align_left"><span style="width: 15.4707ptpx;"><svg height="12.7178pt" id="M165" style="vertical-align:-3.42947pt" version="1.1" viewbox="-0.0498162 -9.28833 15.4707 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28V0H511C520 31 540 125 546 158L517 162Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.384,3.132)"><path d="M472 439C432 432 382 428 334 425C303 442 271 451 236 451H235C158 451 54 398 54 285C54 216 97 171 140 152C124 133 93 105 53 90C52 81 55 63 64 48C77 27 102 5 137 -6C115 -22 77 -53 57 -73C40 -88 32 -107 32 -130C32 -189 96 -253 208 -253C340 -253 461 -159 461 -56C461 44 378 63 314 63C281 63 246 62 207 62C163 62 145 80 145 99C145 114 160 130 175 141C191 138 210 136 226 136C314 136 405 188 405 294C405 329 393 359 376 382L433 378C448 387 469 415 477 430L472 439ZM226 417C282 417 320 364 320 288S281 172 236 171C180 171 142 224 142 300S182 417 226 417ZM248 -9C291 -9 319 -11 346 -22S390 -57 390 -90C390 -151 339 -199 246 -199C171 -199 114 -159 114 -106C114 -79 132 -53 159 -30C178 -15 200 -9 248 -9Z"></path></g></svg></span></td><td class="align_center">5.167</td><td class="align_center">5.165</td></tr><tr class="table-tr"><td colspan="3"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Calculated dipole moment <span class="nowrap"><svg height="12.7178pt" id="M159" style="vertical-align:-3.42947pt" version="1.1" viewbox="-0.0498162 -9.28833 36.821 12.7178" width="36.821pt" 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="M538 96L524 119C492 88 454 63 446 63C439 63 434 70 440 101C463 223 491 341 518 448H508L433 422L401 276C355 192 240 56 188 56C163 56 154 89 163 133C184 233 207 338 235 443L230 448L152 424L58 17C40 -60 23 -143 23 -185C23 -241 42 -261 63 -261C92 -261 117 -241 125 -227L124 -221C109 -209 89 -165 89 -103C89 -55 96 -13 105 26H107C121 -3 134 -12 151 -12C172 -12 194 -5 221 16C279 61 330 124 384 194H386C381 159 377 141 368 105C343 3 363 -12 383 -12C416 -12 486 35 538 96Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,6.89,3.132)"><path d="M329 433H203L239 587L230 596L147 534L123 433H57L30 395L34 388H115L61 129C37 16 59 -12 85 -12C147 -12 222 58 260 98L241 125C212 95 160 62 144 62C132 62 127 71 138 126L192 386L305 394L329 433Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,10.048,3.132)"><path d="M452 282C452 397 389 451 302 451C268 451 227 441 188 422C95 377 24 281 24 154C24 65 70 -12 173 -12C240 -12 297 16 342 52C418 113 452 201 452 282ZM359 282C359 163 308 66 247 39C237 35 225 32 212 32C151 32 114 79 114 157C114 301 180 380 223 398C240 405 250 408 265 408C315 408 359 369 359 282Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,14.38,3.132)"><path d="M329 433H203L239 587L230 596L147 534L123 433H57L30 395L34 388H115L61 129C37 16 59 -12 85 -12C147 -12 222 58 260 98L241 125C212 95 160 62 144 62C132 62 127 71 138 126L192 386L305 394L329 433Z"></path></g><g transform="matrix(.013,0,0,-0.013,18.075,0)"><path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z"></path></g><g transform="matrix(.013,0,0,-0.013,22.573,0)"><path d="M43 650V622C120 616 128 612 128 526V124C128 39 120 33 34 27V0H270C392 0 492 25 567 83C643 141 690 230 690 350C690 444 655 517 605 565C543 625 450 650 323 650H43ZM213 547C213 587 217 598 226 604C236 612 262 617 304 617C371 617 429 604 474 576C554 529 592 439 592 336C592 176 505 36 319 36C246 36 213 55 213 131V547Z"></path></g><g transform="matrix(.013,0,0,-0.013,32.128,0)"><path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z"></path></g></svg>,</span> mean polarizability <span class="nowrap"><svg height="16.4945pt" id="M160" style="vertical-align:-3.181499pt" version="1.1" viewbox="-0.0498162 -13.313 38.2939 16.4945" width="38.2939pt" 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="M545 106L524 126C493 85 467 65 455 65C438 65 427 113 405 238C448 295 498 362 543 439L533 448L478 435C453 386 423 331 398 295H395C370 404 347 448 282 448C169 448 23 309 23 153C23 54 65 -12 128 -12C203 -12 283 70 339 155H341C360 29 380 -12 411 -12C444 -12 491 11 545 106ZM333 204C265 95 210 54 169 54C137 54 113 96 113 171C113 302 191 405 252 405C301 405 318 306 333 204Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,7.059,3.132)"><path d="M810 0V30C751 35 744 40 744 106V296C744 396 694 451 614 451C583 451 558 438 537 425C512 409 485 391 454 368C434 420 390 451 342 451C309 451 285 439 260 424C228 405 206 387 185 372V453C141 434 90 421 43 413V386C102 378 105 373 105 309V106C105 41 96 35 29 30V0H243V30C194 35 185 41 185 106V335C216 360 256 389 297 389C357 389 384 348 384 275V106C384 41 374 35 312 30V0H530V30C475 35 465 41 465 104V294C465 313 464 324 463 336C502 367 539 389 576 389C637 389 663 346 663 274V109C663 41 653 35 593 30V0H810Z"></path></g><g transform="matrix(.013,0,0,-0.013,15.175,0)"><path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z"></path></g><g transform="matrix(.013,0,0,-0.013,21.572,-2.002)"><path d="M200 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transform="matrix(.013,0,0,-0.013,27.473,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z"></path></g><g transform="matrix(.013,0,0,-0.013,33.713,0)"><path d="M241 635C89 635 35 457 35 312C35 153 89 -12 240 -12C390 -12 443 166 443 312C443 466 390 635 241 635ZM238 602C329 602 354 454 354 312C354 172 330 22 240 22C152 22 124 173 124 313S148 602 238 602Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,40,-5.741)"><path d="M556 236V289H56V236H556Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,45.56,-5.741)"><path d="M290 377C321 398 342 415 358 430C378 450 389 473 389 502C389 578 329 635 238 635H237C184 635 137 610 109 578L64 515L88 493C112 529 154 573 208 573S303 542 303 482C303 409 233 370 141 341L149 308C165 313 190 319 215 319C272 319 341 283 341 193C342 98 292 43 222 43C163 43 122 72 96 94C88 101 79 100 70 94C61 87 47 73 46 60C44 47 48 37 62 23C76 10 118 -12 165 -12C238 -12 430 62 430 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277 400 297C400 374 333 449 250 449H249C198 449 144 421 103 376S37 269 37 201C37 88 109 -12 232 -12C263 -12 332 6 395 84L380 106ZM225 412C281 412 315 364 314 312C314 297 308 292 290 292C232 290 176 289 120 289C135 370 180 412 225 412Z"></path></g><g transform="matrix(.013,0,0,-0.013,22.28,0)"><path d="M687 650H462V622C543 612 549 605 530 547C498 447 422 252 372 126H370C302 298 229 492 204 563C188 607 191 615 262 622V650H17V622C77 616 93 608 122 534C180 389 262 172 329 -11H360C436 196 541 450 568 516C606 605 619 614 687 622V650Z"></path></g><g transform="matrix(.013,0,0,-0.013,31.419,0)"><path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z"></path></g></svg> of the studied molecule in gas phase and aqueous solution at STP (T=298.15 K).</div>

Advances in Condensed Matter Physics

tab3

Table 3

Table 3: Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes 

Table 3 | Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes 