Gas-phase reactivity of hexanuclear molybdenum [Mo6I14]2- and its photo-fragments towards O2 and CO2 by combined mass spectrometry (MSn) and quantum chemical simulations
Year: 2025
Type: article
Abstract: Cartesian coordinate file of the following optimized structures for which the last column is the correspondance text to search in the text file: Compound E relative (eV) H (eV) G (eV) Coordinate correspondance in CO singlet -14.66970 -15.0601 -14.4494 ./CO/CO.run.202909.log CO2 singlet -22.73800 -23.1036 -22.3233 ./CO2/CO2.run.202353.log I doublet -0.25238 -0.2524 -0.2524 ./I/I-neutre.run.182258.log I 1- singlet -4.15321 -4.1532 -4.1532 ./Imoins/I-moins.run.182259.log I2 singlet -2.58580 -2.4681 -3.2742 ./I2.run.204526.logfile O2 triplet -9.79180 -10.2126 -9.6068 ./O2/O2-trip.run.201933.log Mo6I14 2- singlet -102.13850 -103.9915 -100.5816 ./I14-2moins/Mo6I14-2moins-solv-N2.run.164228.log Mo6I14 1- doublet -99.43590 -101.2367 -97.9345 ./I14-1moins/Mo6I14-1moins-solv-N2-opt.run.198236.log Mo6I13 2- doublet -98.39610 -100.1989 -96.9214 ./I13-2moins/Mo6I13-2moins-solv-N2.run.164233.log Mo6I13O2 2- doublet isomer 1 -109.88160 -111.6322 -108.2001 ./I13O2-2moins/Mo6I13O2-2moins-solv-N2.run.181874.log Mo6I13O2 2- doublet isomer 2 -109.78930 -108.1009 -111.5466 ./I13O2-2moins/Mo6I13O2-inner-2moins-solv-N2.run.181873.log Mo6I13O2 2- quartet isomer 1 -108.52129 -110.3275 -106.8480 ./I13O2-2moins/Mo6I13O2-2moins-quar-solv-N2.run.207451.log Mo6I13 1- singlet -97.25050 -98.9955 -95.7713 ./I13-1moins/Mo6I13-1moins-solv-N2.run.164230.log Mo6I13O2 1- triplet isomer 1 -107.53870 -109.2347 -105.9080 ./I13O2-1moins/Mo6I13O2-1moins-trip-solv-N2-opt.run.201988.log Mo6I13O2 1- singlet isomer 1 -107.43490 -109.1257 -105.7426 ./I13O2-1moins/Mo6I13O2-1moins-sing-solv-N2-opt.run.202403.log Mo6I12 1- doublet isomer 1 -94.01930 -95.7032 -92.6210 ./I12-1moins/Mo6I12-trans-1moins-doub-solv-N2-opt.run.197970.log Mo6I12 1- doublet isomer 2 -93.72860 -95.4140 -92.3310 ./I12-1moins/Mo6I12-adja-1moins-doub-solv-N2-opt.run.197964.log Mo6I12 1- doublet isomer 3 -93.54140 -95.1901 -92.1956 ./I12-1moins/Mo6I12-innertrans-1moins-doub-solv-N2-opt.run.197967.log Mo6I12 1- doublet isomer 4 -93.31866 -94.9850 -91.9466 ./I12-1moins/Mo6I12-inneradj-1moins-doub-solv-N2-opt.run.198222.logfile Mo6I12 1- quartet isomer 1 -92.31660 -94.0771 -90.9254 ./I12-1moins/Mo6I12-adja-1moins-quar-solv-N2-opt.run.198221.log Mo6I12 1- quartet isomer 2 -92.27530 -94.0633 -90.9117 ./I12-1moins/Mo6I12-innertrans-1moins-quar-solv-N2-opt.run.202381.log Mo6I12 1- quartet isomer 3 -92.21950 -93.9693 -90.8271 ./I12-1moins/Mo6I12-trans-1moins-quar-solv-N2-opt.run.198223.log Mo6I12 1- quartet isomer 4 -91.95880 -93.7481 -90.5962 ./I12-1moins/Mo6I12-inneradj-1moins-quar-solv-N2-opt.run.202380.log Mo6I12O2 1- doublet isomer 1 -105.18050 -106.8124 -103.5707 ./I12O2-1moins/Mo6I12O2-trans-1moins-doub-solv-N2-opt.run.200605.log Mo6I12O2 1- quartet isomer 1 -103.99540 -105.7138 -102.3924 ./Mo6I12O2-trans-1moins-quar-solv-N2-opt.run.204396.log Mo6I11 1- singlet isomer 1 -90.73920 -92.3976 -89.4200 ./I11-1moins/Mo6I11-inner-1moins-sing-solv-N2-opt.run.198247.log Mo6I11 1- triplet isomer 1 -90.36780 -91.9928 -89.0511 ./I11-1moins/Mo6I11-api-1moins-trip-solv-N2-opt.run.198991.log Mo6I11 1- singlet isomer 2 -90.25090 -91.8953 -88.9347 ./I11-1moins/Mo6I11-api-1moins-sing-solv-N2-opt.run.198246.log Mo6I11 1- triplet isomer 2 -89.97710 -91.5505 -88.7127 ./I11-1moins/Mo6I11-inner-1moins-trip-solv-N2-opt.run.198897.log Mo6I11O2 1- singlet isomer 1, O-O clivage -105.77950 -107.3614 -104.2402 ./I11O2-1moins/Mo6I11O2-1moins-sing-inner-vac-inner-solv-N2-opt.run.201361.log Mo6I11O2 1- singlet isomer 2, O-O clivage -105.77940 -107.3613 -104.2401 ./I11O2-1moins/Mo6I11O2-1moins-sing-inner-trans-solv-N2-opt.run.201231.log Mo6I11O2 1- singlet isomer 3, O-O clivage -105.77900 -107.3612 -104.2398 ./I11O2-1moins/Mo6I11O2-1moins-singl-inner-vactriangle-solv-N2-opt.run.199232.log Mo6I11O2 1- triplet isomer 1, O-O clivage -105.34700 -106.9341 -103.8142 ./I11O2-1moins/Mo6I11O2-1moins-trip-inner-vactriangle-solv-N2-opt.run.199229.log Mo6I11O2 1- triplet isomer 2 -102.18200 -103.7216 -100.6795 ./I11O2-1moins/Mo6I11O2-1moins-trip-inner-trans-solv-N2-opt.run.199231.log Mo6I11O2 1- triplet isomer 3 -102.18196 -103.7216 -100.6795 ./I11O2-1moins/Mo6I11O2-1moins-trip-inner-vac-inner-solv-N2-opt.run.199863.log Mo6I11O2 1- triplet isomerb 4 -102.18160 -103.7213 -100.6792 ./Mo6I12O2-mI15-1moins-trip-solv-N2-opt.run.204133.log Mo6I11O2 1- singlet isomerb 4 -101.77330 -103.3468 -100.2500 ./Mo6I12O2-mI8-1moins-sing-solv-N2-opt.run.202215.log Mo6I11O2 1- singlet isomerb 5 -101.74730 -103.3147 -100.2237 ./Mo6I12O2-mI11-1moins-sing-solv-N2-opt.run.202218.log Mo6I11O2 1- singlet isomerb 6 -101.74710 -103.3145 -100.2235 ./Mo6I12O2-mI13-1moins-sing-solv-N2-opt.run.202352.log Mo6I11O2 1- singlet isomerb 7 -101.74660 -103.3143 -100.2230 ./Mo6I12O2-mI9-1moins-sing-solv-N2-opt.run.202216.log Mo6I11O2 1- singlet isomerb 8 -101.74640 -103.3141 -100.2228 ./Mo6I12O2-mI10-1moins-sing-solv-N2-opt.run.202940.log Mo6I11O2 1- singlet isomerb 9 -101.72270 -103.3104 -100.1938 ./Mo6I12O2-mI7-1moins-sing-solv-N2-opt.run.202221.log Mo6I11O2 1- triplet isomerb 5 -101.67580 -103.2512 -100.1483 ./Mo6I12O2-mI8-1moins-trip-solv-N2-opt.run.202974.log Mo6I11O2 1- triplet isomerb 6 -101.67400 -103.2513 -100.1465 ./Mo6I12O2-mI9-1moins-trip-solv-N2-opt.run.202975.log Mo6I11O2 1- triplet isomerb 7 -101.67390 -103.2512 -100.1464 ./Mo6I12O2-mI10-1moins-trip-solv-N2-opt.run.202585.log Mo6I11O2 1- triplet isomerb 8 -101.66530 -103.2479 -100.1381 ./Mo6I12O2-mI7-1moins-trip-solv-N2-opt.run.202973.log Mo6I11O2 1- singlet isomerb 10 -101.55620 -103.1181 -100.0515 ./Mo6I12O2-mI12-1moins-sing-solv-N2-opt.run.202219.log Mo6I11O2 1- singlet isomerb 11 -101.55590 -103.1182 -100.0513 ./Mo6I12O2-mI15-1moins-sing-solv-N2-opt.run.202597.log Mo6I11O2 1- triplet isomerb 9 -101.47339 -103.0291 -99.9961 ./Mo6I12O2-mI12-1moins-trip-solv-N2-opt.run.205092.log Mo6I11O2 1- triplet isomerb 10 -101.31800 -102.9033 -99.8175 ./Mo6I12O2-mI13-1moins-trip-solv-N2-opt.run.204132.log Mo6I11O2 1- triplet isomerb 11 -101.31310 -102.9097 -99.8127 ./Mo6I12O2-mI11-1moins-trip-solv-N2-opt.run.203371.log Mo6I10 1- doublet isomer 1 -87.29510 -88.9001 -86.0577 ./I10-1moins/Mo6I10-1moins-doub-7-solv-N2-opt.run.199970.log Mo6I10 1- doublet isomer 2 -87.17070 -88.7589 -85.9329 ./I10-1moins/Mo6I10-1moins-doub-8-solv-N2-opt.run.199971.log Mo6I10 1- doublet isomer 3 -86.90720 -88.5803 -85.6712 ./I10-1moins/Mo6I10-1moins-doub-12-solv-N2-opt.run.199973.log Mo6I10 1- doublet isomer 4 -86.87820 -88.5356 -85.6421 ./I10-1moins/Mo6I10-1moins-doub-13-solv-N2-opt.run.199972.log Mo6I10 1- doublet isomer 5 -86.79280 -88.3980 -85.5594 ./I10-1moins/Mo6I10-1moins-doub-full-inner-api-syn-solv-N2-opt.run.201807.log Mo6I10 1- doublet isomer 6 -86.72890 -88.3363 -85.5193 ./I10-1moins/Mo6I10-1moins-doub-11-solv-N2-opt.run.200653.log Mo6I10 1- quartet isomer 1 -86.6613 -88.2122 -85.4248 ./Mo6I10-1moins-quar-full-inner-api-syn-solv-N2-opt.run.214902.log Mo6I10 1- quartet isomer 2 -86.6516 -88.2146 -85.4160 ./Mo6I10-1moins-quar-full-inner-api-trans-solv-N2-opt.run.214903.log Mo6I10 1- doublet isomer 7 -86.61730 -88.2066 -85.3834 ./I10-1moins/Mo6I10-1moins-doub-full-inner-api-trans-solv-N2-opt.run.201808.log Mo6I10 1- quartet isomer 3 -86.4993 -88.1181 -85.2941 ./Mo6I10-1moins-quar-7-solv-N2-opt.run.214899.log Mo6I10 1- quartet isomer 4 -86.0601 -87.6238 -84.8521 ./Mo6I10-1moins-quar-8-solv-N2-opt.run.214901.log Mo6I10 1- quartet isomer 5 -85.9739 -87.4398 -84.8433 ./Mo6I10-1moins-quar-12-solv-N2-opt.run.214897.log Mo6I10 1- quartet isomer 6 -85.9317 -87.5628 -84.7242 ./Mo6I10-1moins-quar-13-solv-N2-opt.run.214898.log Mo6I10 1- quartet isomer 7 -85.7164 -87.3137 -84.5369 ./Mo6I10-1moins-quar-11-solv-N2-opt.run.214896.log Mo6I10O2 1- doublet isomerb 1, O-O clivage -102.88560 -104.4308 -101.4315 ./I11O2-1moins/Mo6I11O2-mI12-1moins-doub-solv-N2-opt.run.202229.log Mo6I10O2 1- doublet isomerb 2, O-O clivage -102.80930 -104.3170 -101.3543 ./I11O2-1moins/Mo6I11O2-mI7-1moins-doub-solv-N2-opt.run.202385.log Mo6I10O2 1- doublet isomerb 3, O-O clivage -102.77990 -104.2741 -101.3269 ./I11O2-1moins/Mo6I11O2-mI8-1moins-doub-solv-N2-opt.run.202384.log Mo6I10O2 1- doublet isomerb 4, O-O clivage -102.72365 -104.2151 -101.2940 ./I11O2-1moins/Mo6I11O2-mI14-1moins-doub-solv-N2-opt.run.204137.log Mo6I10O2 1- quartet isomerb 1, O-O clivage -102.34470 -103.8526 -100.9175 ./Mo6I11O2-mI14-1moins-quar-solv-N2-opt.run.204358.log Mo6I10O2 1- doublet isomerb 5, O-O clivage -102.32683 -103.8626 -100.8723 ./I11O2-1moins/Mo6I11O2-mI11-1moins-doub-solv-N2-opt.run.202228.log Mo6I10O2 1- quartet isomerb 2, O-O clivage -102.31810 -103.8181 -100.8903 ./Mo6I11O2-mI12-1moins-quar-solv-N2-opt.run.204360.log Mo6I10O2 1- quartet isomerb 3, O-O clivage -102.07340 -103.599 -100.6213 ./Mo6I11O2-mI7-1moins-quar-solv-N2-opt.run.205079.log Mo6I10O2 1- doublet isomerb 6, O-O clivage -102.01770 -103.5980 -100.5643 ./I11O2-1moins/Mo6I11O2-mI13-1moins-doub-solv-N2-opt.run.202364.log Mo6I10O2 1- quartet isomerb 4, O-O clivage -101.92940 -103.4456 -100.4799 ./Mo6I11O2-mI8-1moins-quar-solv-N2-opt.run.205081.log Mo6I10O2 1- doublet isomerb 7, O-O clivage -101.78959 -100.3828 -103.2441 ./I11O2-1moins/Mo6I11O2-mI17-1moins-doub-solv-N2-opt.run.204136.log Mo6I10O2 1- quartet isomerb 5, O-O clivage -101.68690 -103.2026 -100.2625 ./Mo6I11O2-mI13-1moins-quar-solv-N2-opt.run.204361.log Mo6I10O2 1- quartet isomerb 6, O-O clivage -101.57210 -103.1935 -100.1269 ./Mo6I11O2-mI11-1moins-quar-solv-N2-opt.run.204357.log Mo6I10O2
Author: Costuas, Karine
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6968039223
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