| An ab Initio Study of Tetrathiosquaric Acid |
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| 作者姓名： | HUANG Zun-Xing ZHOU Li-Xin TIAN An-MinZHANG Yong-Fan LI Jun-Qian |
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| 作者单位： | HUANG Zun-Xing; ZHOU Li-Xin; TIAN An-MinZHANG Yong-Fan; LI Jun-Qian(Department of Chemistry，Fuzhou University，Fuzhou，350002)(State Key boory of Structural Chemistry，Fuzhou，Fujian 350002)(Department of Chemistry，Sichuan University，Chengdu，610064) |
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| 摘 要： | Inthepastfewdecades,sincetheoxocarbonanionsC.O.'-wererecognizedasmembersofanewclassofstabilizedcarbocyclicnonbenzenoidaromaticcompounds"',theknowledgeoftheirchemicalandphysicalpropertieshasbeendevelopingrapidly'Theiruniqueelectronicstructures,highdegreeofsymmetry,andestheticallybeauti-fulgeometrygeneratedafreshimpetustostudytheeffectofreplacingtheoxygensbyvariousfunctionalgroups,suchassulfur',andselenium11.Analogoustotheoxocar-bondianions,thethioxocarbondianionscanbecharacterizedbythegeneralf…
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| 关 键 词： | abinitio tetrathiosquaricacid isodesmicreactionprocedure Vibrationalfrequency |
An ab Initio Study of Tetrathiosquaric Acid |
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| HUANG Zun-Xing, ZHOU Li-Xin, TIAN An-MinZHANG Yong-Fan, LI Jun-Qian.An ab Initio Study of Tetrathiosquaric Acid[J].Chinese Journal of Structural Chemistry,1997(5). |
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| Authors: | HUANG Zun-Xing ZHOU Li-Xin TIAN An-MinZHANG Yong-Fan LI Jun-Qian |
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| Abstract: | Results of ab initio SCF calculations of tetrathiosquaric acid (3, 4-dithiohydroxy-3-cyclobuten-1, 2-dithione) are reported. The ZZ isomer is found to bethe most stable among the three isomers. An isodesmic energy analysis has been carriedout at the HF 6-31G |
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| Keywords: | abinitio tetrathiosquaricacid isodesmicreactionprocedure " target="_blank">Vibrationalfrequency"> |
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