Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

<div>Molecular graphs of 5 (Ci) (a), 6 (Ci) (b), 7 (C2h) (c), and 8 (C2h) (d) drawn on the structures optimized at the MP2 level, together with 1 (Ci)obsd (e) and 2 (C1)obsd (f). Contour plots of ρ(r) are also drawn on the planes containing the linear interactions. BCPs are denoted by red dots, RCPs (ring critical points) by yellow dots, and CCPs (cage critical points) by green dots. BPs (bond paths) are drawn as pink lines and the secondary ones as pink dots. They are associated with the BCPs. Carbon and hydrogen atoms are shown in black and gray, respectively. The contours (<svg height="14.8642pt" id="M16" style="vertical-align:-3.272799pt" version="1.1" viewbox="-0.0498162 -11.5914 26.9141 14.8642" width="26.9141pt" 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="M391 364C391 409 353 448 295 448C249 448 198 426 152 393C65 331 23 225 23 139C23 14 96 -12 146 -12C198 -12 280 9 367 101L351 124C300 78 242 48 194 48C129 48 109 107 109 162V191C208 213 391 266 391 364ZM313 350C313 305 268 261 113 223C132 334 187 381 217 398C227 404 244 405 261 405C290 405 313 385 313 350Z"></path></g><g transform="matrix(.013,0,0,-0.013,5.382,0)"><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"></path></g><g transform="matrix(.0091,0,0,-0.0091,11.111,3.132)"><path d="M257 449C165 449 37 374 37 209C37 98 119 -12 256 -12C355 -12 473 65 473 226C473 349 381 449 257 449ZM244 416C333 416 380 320 380 204C380 67 329 21 267 21C184 21 130 115 130 241C130 354 184 416 244 416Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,16.287,-5.741)"><path d="M556 236V289H56V236H556Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,21.847,-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 223C430 297 379 359 290 375V377Z"></path></g></svg>) are at 2l (l = ±8, ±7, …, and 0).</div>

Bioinorganic Chemistry and Applications

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Figure 5

Figure 5: Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

Figure 5 | Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations 