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如图所示，这里有两个四元环中间体，分别发生还原消除反应，即经过如下过渡态转化为三元环产物。其中，过渡态TS1是可以优化出来的（其log文件有点大，发不出来，我把最后一帧的结构保存并将坐标放下面了），但是，无论如何模仿TS1的结构构建过渡态TS2，都无法优化出理想结果，要么是C--N直接成键得到产物，要么是重新变回四元环中间体。冻结键长的限制性优化也做过了，但是一解冻就“原形毕露”。请问各位有什么好办法吗？
%chk=TS1.chk
%mem=40GB
%nprocshared=28
#p opt=(calcfc,ts,noeigen) freq=noraman b3pw91/genecp em=gd3 gfinput
opt
1 1
Cu 0.85107400 0.32952900 0.20132800
O 4.06011800 2.17179700 1.81324400
C 4.00613600 1.12086200 2.81233000
C 3.21669800 -0.01024300 2.12664700
N 2.61662100 0.69289000 0.97092500
C 3.17413900 1.84812600 0.87114500
N 0.56807800 2.37224900 -0.38447400
C -0.54378800 2.89762800 -1.21686500
C 0.19782600 3.42027200 -2.45831400
O 1.57579100 3.55328400 -2.00406800
C 1.65710500 2.85792700 -0.86684600
C 3.04266100 2.84390100 -0.25652700
C 3.32110600 4.27723000 0.25020700
C 4.09703300 2.45038500 -1.31681200
C 4.05634200 -1.23596800 1.69225500
C 3.13830500 -2.23272700 0.98109800
C 4.62623600 -1.89970600 2.95360000
C 5.18587600 -0.81943700 0.74372000
C -1.38108700 3.96525000 -0.46250900
C -2.54022000 4.39084900 -1.37557200
C -1.96905400 3.35034700 0.81187900
C -0.52679800 5.18022900 -0.08129800
H 3.49206500 1.52956200 3.68717100
H 5.03336900 0.87076100 3.07748600
H 2.40290100 -0.36041400 2.76749100
H -1.19887300 2.06463800 -1.48462100
H 0.19189800 2.70307200 -3.28064900
H -0.12042200 4.40163800 -2.80941000
H 2.63651800 4.55027700 1.05816200
H 4.34440100 4.34868200 0.62526500
H 3.19358500 4.98340800 -0.57346700
H 5.09405300 2.47061000 -0.86726200
H 3.90622800 1.44372300 -1.69578800
H 4.06821400 3.15735200 -2.14904000
H 3.70509900 -3.11241300 0.65835200
H 2.68204900 -1.78850000 0.09345300
H 2.33431500 -2.56990000 1.64234300
H 5.15868900 -2.81886400 2.68564000
H 5.33926600 -1.25827000 3.48445500
H 3.82460100 -2.16932600 3.65243200
H 4.78014500 -0.38573700 -0.17585000
H 5.87108500 -0.09335600 1.19719400
H 5.78126000 -1.69420500 0.46046300
H -3.18498000 5.10695000 -0.85388800
H -2.19318600 4.87878400 -2.29370100
H -3.15558000 3.52829000 -1.65725300
H -2.57299400 4.08813400 1.35151600
H -1.17212900 3.01678900 1.48567600
H -2.62775500 2.50481400 0.58234200
H 0.28046800 4.89537600 0.60262000
H -0.07782100 5.66886900 -0.95332400
H -1.14237600 5.92867800 0.42942300
N -0.61283300 -1.02024000 -0.58288500
C 2.44998000 -0.79877100 -2.56723900
C 3.73529100 -1.33068300 -2.63327100
C 3.96371100 -2.69572000 -2.42803100
C 2.86509400 -3.52826600 -2.16397800
C 1.57696700 -3.01782500 -2.08181800
C 1.38664100 -1.64931000 -2.27653100
H 2.25908200 0.25276300 -2.75646000
H 4.57308400 -0.67765100 -2.86439100
H 3.02612500 -4.59318100 -2.01621900
H 0.73161400 -3.66438700 -1.87459400
C 5.35316000 -3.26717500 -2.46748200
H 5.40058500 -4.15238200 -3.11117200
H 6.08314200 -2.53992700 -2.83397100
H 5.66749200 -3.58071000 -1.46380900
S -0.25864300 -0.98619100 -2.25081400
O -0.19682700 0.37018300 -2.80578200
O -1.17563000 -1.96918900 -2.83206000
C -1.96432700 -1.04434600 -0.02359400
C -1.10066600 -0.16997500 0.83997100
H -1.34066200 0.88525200 0.73051300
O -2.33293800 -2.24583700 0.51028600
Si -3.11039300 -3.59318500 -0.20034700
C -3.94796500 -4.37120600 1.28079800
H -4.47536100 -5.29071400 1.00165500
H -3.22006500 -4.62370600 2.06031800
H -4.67909400 -3.67884700 1.71344900
C -4.32959200 -3.07718000 -1.52059700
H -3.81451400 -2.63954500 -2.38111400
H -4.87784400 -3.96196700 -1.86835500
H -5.05909200 -2.35068200 -1.14829200
C -1.77997000 -4.70046900 -0.92275500
H -0.94245500 -4.82454300 -0.22587500
H -2.17933900 -5.69660600 -1.14788800
H -1.40699500 -4.26635200 -1.85583100
C -0.48114300 -0.57978800 2.11242900
C -0.29239200 0.41266200 3.09266200
C -0.14549500 -1.91322600 2.40652200
C 0.20115400 0.07595600 4.34936700
H -0.54872200 1.44241700 2.86257100
C 0.35516300 -2.23897900 3.66212800
H -0.27412600 -2.66777600 1.64123100
C 0.52449700 -1.25151600 4.63697200
H 0.32861000 0.84718500 5.10373500
H 0.61174100 -3.27079100 3.88497200
H 0.90790300 -1.51725900 5.61817600
C -4.36494800 0.97609200 -2.28635600
C -5.25035900 1.46498000 -1.36071100
C -5.12304600 1.11615200 0.00821700
C -4.06574800 0.24166800 0.42006000
C -3.12807900 -0.22020100 -0.56728600
C -3.29915000 0.13888700 -1.88490300
H -6.81730700 2.29481100 0.64527600
H -4.46827100 1.22870600 -3.33759400
H -6.06200500 2.12257700 -1.66232600
C -6.02226100 1.63102300 0.97652400
C -3.98456600 -0.09857900 1.79881700
H -2.63981600 -0.23061000 -2.65503300
C -4.87231400 0.42262400 2.71350100
C -5.89827300 1.30157000 2.30511500
H -3.23961700 -0.80914900 2.13785900
H -4.78916600 0.14163300 3.75997300
H -6.59284200 1.70320400 3.03741000
C O N H S Si 0
6-31G*
****
Cu 0
SDD
****
Cu 0
SDD
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求助图.png
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发表于 Post on 2025-4-8 13:32:02
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