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Download A Structural and Vibrational Study of the Chromyl by Silvia A. Brandán PDF

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By Silvia A. Brandán

A Structural and Vibrational examine of the Chromyl Chlorosulfate, Fluorosulfate and Nitrate Compounds offers very important experiences on the topic of the structural and vibrational homes at the chromyl compounds according to Ab-initio calculations. The synthesis and the research of such houses are of chemical significance as the stereo-chemistries and reactivities of those compounds are strongly depending on the coordination modes that undertake different ligands associated with the chromyl staff.
In this publication, the geometries of all strong buildings in gasoline section for chromyl chlorosulfate, fluorosulfate, and nitrate are optimized through the use of Density sensible concept (DFT). Then, the total assignments of all saw bands within the infrared and Raman spectra are played combining DFT calculations with Pulay´s Scaled Quantum Mechanics strength box (SQMFF) technique and bearing in mind the kind of coordination followed via the chlorosulfate, fluorosulfate and nitrate ligands as monodentate and bidentate. additionally, the strength constants for every compound on the similar degrees of conception are calculated. for that reason, the bond orders calculated and the topological homes of digital cost density exhibit the features and nature of the several bonds in each one structure.

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Extra info for A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds

Sample text

SSO2 ip (15) ? dSO2 op (13) d O–S–F op (44) ? dSO2 op (19) ? wag CrO2 (12) ? ma Cr–O (11) wag SO2 ip (58) ? ma Cr–O (11) wag CrO2 (68) ? d O–S–F op (14) sw CrO2 op (53) ? s O–Cr–O–S op (13) sw CrO2 op (29) ? d Cr–O–S op (21) ? s O–Cr–O–S op (14) + s Cr–O–S–O op (10) s Cr–O–S–O op (74) ? sw CrO2 op (12) ? s O–Cr–O–S op (10) d Cr–O–S op (25) +s O–Cr–O–S op (16) ? 10 Experimental and calculated frequencies (cm-1), potential energy distribution, and assignment for C2(2) structure of chromyl fluorosulfate C2(2) Structure monodentate coordination Modes Observeda Calculatedb SQMc PED (C10 %) A symmetry 1 1329 s 2 1178 sh 3 1055 sh 4 1026 s 5 794 m 6 666 sh 7 580 sh 8 534 w 9 476 sh 10 11 1421 1194 1148 873 797 652 520 502 468 420 362 1431 1194 1117 920 820 665 535 531 465 417 365 12 13 14 15 259 232 157 100 251 225 159 101 16 37 36 17 B symmetry 18 1233 sh 19 1209 vs 20 1026 s 21 989 sh 22 871 w 23 734 m 17 16 1421 1197 1133 837 831 678 1427 1198 1102 850 831 690 24 25 26 521 501 456 567 506 448 382 340 232 224 92 22 11 370 347 233 225 94 22 11 27 28 29 30 31 32 33 a b c d 611 sh 514 w 450d 330d ma SO2 ip (57) ?

One important observation is that the CrO2 bending (O=Cr=O) mode appears at the same wavenumbers that in the monodentate case. 11 Experimental and calculated frequencies (cm-1), potential energy distribution and assignment for C2(1) Structure of chromyl fluorosulfate C2(1) Structure bidentate coordination Modes Observeda Calculatedb SQMc PED (C10 %) A symmetry 1 1329 s 2 1178 sh 3 1055 sh 4 1026 s 5 794 m 6 666 sh 7 580 sh 8 534 w 9 476 sh 1387 1127 1109 931 826 657 557 556 478 1394 1179 1010 961 850 679 562 509 475 10 11 12 436 347 270 445 341 274 13 14 15 16 235 155 143 98 220 148 136 93 17 B symmetry 18 1233 sh 19 1209 vs 20 1026 s 21 989 sh 22 871 w 23 734 m 24 611 sh 57 56 1374 1149 1091 895 826 657 557 1379 1191 979 946 853 684 578 25 26 506 449 506 462 361 355 336 257 214 132 75 10 334 240 204 128 74 10 514 w 450d 27 28 29 30 31 32 33 a b c d 330d ms S=O (51) ?

8 Experimental and calculated frequencies (cm-1), potential energy distribution and assignment for chromyl fluorosulfate. 4 Coordination Monodentate of the Fluorosulfate Groups 31 611 sh 514 w 450d 24 25 26 27 28 29 30 31 32 33 IR b 391 Raman c 330 m 450 m, br IR d 177 sh 121 w 309 m 431 m 607 m IR e 584 512 456 361 336 237 195 123 67 10 M 578 506 462 355 334 240 204 128 74 10 B 567 506 448 370 347 233 225 94 22 11 M Bidentate qSO2 ip Wag SO2 ip dS–O–F op m Cr–O sSO2 op Wag CrO2 swCrO2 op dCrO2 opf sCr–O–S–O op m Cr–O Monodentate dSO2 ip qSO2 op qSO2 ip dS–O–F op Wag SO2 ip Wag CrO2 sO–Cr–O–S op sw CrO2 op sCr–O–S–O op da Cr–O–S C2(1) C2(1) C2(2) Assignment a SQM/B3lyp/6-31G* a sSO2 ip qSO2 ip dSO2 op Wag CrO2 Wag SO2 ip q CrO2 dS–O–F op ds Cr–O–S sO–Cr–O–S ip sCr–O–S–O ip Monodentate C2(2) Abbreviations: m stretching, d, deformation, q rocking, wag, (c) wagging, sw torsion, a antisymmetric, s symmetric, op out-of-phase, ip in-phase, M monodentate, B bidentate, v very, s strong, m medium, w weak, sh shoulder, br broad, p polarized, and dp depolarized a This work b Ref.

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