用反向传导分子模型去计算基团的定位效应

F,Cl,Br都是邻对位定位基团,而且都有吸电子效应,并且F>CL>Br,所以分别制作了C6H5F,C6H5CL,C6H5Br的模型去计算是不是能对的上。

3个模型分别如下








得到的数据画成图





从中还是可以看到很多规律

97<100<108>113>92   //F

96<101<113>105>97  //CL

95<100<126>103>96   //Br

并且

108<113<126 




99>97<98  //NH2

100<103>97 //No2

 

氟苯:氯苯:溴苯迭代次数的比

53052072:23863514:17659044=3:1.35:1

原子更小的F需要的迭代次数反而更多。

 

对比《用反向传导做分子模型:苯胺(C6H5NH2)和硝基苯(C6H5NO2)》文中计算的苯胺和硝基苯的模型,虽然氟苯,氯苯,溴苯的模型更接近硝基苯而与同是邻对位定位的苯胺相差很大,不足以解释定位效应。但是氟苯,氯苯,溴苯模型的键值同样也表型出了很好的特征,并且有很好的梯度。



具体数据

C-H

C-H

C-H

C-H

C-H

C-F

迭代次数

0.499998

0.499339

0.499999

0.500187

0.500569

0.499796

91372479

0.49629

0.50495

0.499916

0.499913

0.493416

0.501526

1201889

0.49999

0.501486

0.501401

0.500249

0.498321

0.500952

10748516

0.499992

0.499998

0.499668

0.499998

0.499997

0.500319

56677349

0.495625

0.497162

0.496902

0.502413

0.502935

0.500716

2361085

0.501758

0.499002

0.502197

0.501134

0.499935

0.501656

2089970

0.500674

0.500613

0.499108

0.499997

0.500671

0.499687

27345530

0.499979

0.501443

0.501532

0.499982

0.499969

0.499577

5539165

0.49991

0.495214

0.495893

0.499346

0.501419

0.502436

2138563

0.499921

0.503525

0.504284

0.497185

0.502923

0.503816

1144775

0.499862

0.500849

0.500773

0.499997

0.499415

0.499487

24585351

0.499996

0.499879

0.499069

0.499997

0.499877

0.500241

38964218

0.500055

0.496379

0.498658

0.493245

0.499901

0.501822

1823182

0.500489

0.500272

0.499996

0.499391

0.499815

0.501296

1.85E+08

0.498629

0.500139

0.501707

0.502104

0.501665

0.500984

3270197

0.501881

0.499981

0.502404

0.498867

0.499741

0.500784

4977991

0.503413

0.499892

0.495641

0.50147

0.49987

0.50241

1166521

0.498565

0.499993

0.498614

0.499723

0.499052

0.502416

16690191

0.49999

0.499198

0.499965

0.499996

0.499144

0.50034

28394007

0.500542

0.499998

0.499998

0.499999

0.499486

0.500806

58022396

0.499999

0.499999

0.500416

0.499999

0.499999

0.499802

1.2E+08

0.49939

0.494162

0.503058

0.503132

0.499882

0.501971

1107728

0.50156

0.499993

0.498399

0.500882

0.49986

0.500549

11152087

0.499828

0.492602

0.501503

0.493505

0.499834

0.502976

931353

0.498627

0.490502

0.503207

0.493569

0.499813

0.503775

641194

0.500423

0.499999

0.499393

0.50045

0.500354

0.50018

59980710

0.500069

0.499999

0.499782

0.500464

0.500386

0.500285

1.13E+08

0.50018

0.498706

0.500975

0.499987

0.49999

0.499805

9177888

0.495255

0.501672

0.496762

0.500945

0.497355

0.501609

2163007

0.496003

0.498564

0.491904

0.50064

0.492834

0.501655

1373467

0.496346

0.496664

0.499957

0.499302

0.499861

0.50145

5750940

0.497503

0.495751

0.499791

0.499769

0.499793

0.490769

413233

0.499915

0.500116

0.5

0.500019

0.499734

0.500006

1.42E+09

0.500233

0.500233

0.500351

0.49946

0.499999

0.50017

1.89E+08

0.499944

0.496987

0.499966

0.498503

0.49998

0.503132

5009160

0.499966

0.4986

0.499931

0.497084

0.499972

0.502154

2942203

0.499967

0.496463

0.499896

0.495948

0.499927

0.497452

2718652

0.499456

0.500771

0.500944

0.500645

0.498505

0.500573

19467085

0.500684

0.501781

0.501457

0.501823

0.501753

0.501496

5548169

0.503325

0.50432

0.496956

0.502676

0.503492

0.50386

721300

0.499922

0.501529

0.501107

0.500584

0.500431

0.500198

8824644

0.499973

0.498773

0.501426

0.501953

0.499958

0.501322

3841778

0.499958

0.501055

0.50195

0.4988

0.499841

0.502263

2855774

0.501137

0.50218

0.499965

0.497

0.500209

0.501571

2827894

0.501351

0.49995

0.502493

0.502245

0.501556

0.502771

1956735

0.499975

0.49924

0.500221

0.499199

0.499447

0.499801

8163916

0.500254

0.500407

0.50037

0.499999

0.499577

0.50027

1.09E+08

0.499137

0.500556

0.499997

0.500657

0.499976

0.500275

55883178

0.500651

0.499939

0.498568

0.499827

0.500454

0.49889

22469458

0.499989

0.497293

0.499013

0.499889

0.501241

0.500811

9759699

0.504737

0.491507

0.504809

0.503701

0.504205

0.498134

478738

0.501399

0.501227

0.497833

0.499449

0.502795

0.50311

5896514

0.500829

0.500292

0.500689

0.498928

0.500051

0.50024

39958416

0.499916

0.499267

0.500015

0.49974

0.500022

0.500838

53052072

99

92

100

97

100

108

 

 

 


  

       
C-HC-HC-HC-HC-HC-CL迭代次数
0.5006630.492180.4997380.4934970.5027310.504124634593
0.5003690.5003250.4999620.4996870.4999930.5002431.56E+08
0.4999490.5026960.4969370.5020820.4999520.5018752288486
0.5012410.501080.5002860.4984650.4999630.50071712771057
0.5032380.5027180.501930.494110.4998690.502881673717
0.4999750.4981390.5010360.5015530.5014110.50086411075329
0.4986470.5045140.4941580.5024890.5032120.503459787217
0.5004220.4993050.4993020.4999960.4999630.5005341900804
0.4999820.4988140.5009150.5010980.5007610.50034616824746
0.5005740.5004130.4999980.5002990.5001860.5002711.02E+08
0.4999720.497670.5015660.5015310.5022310.5015353780811
0.5031130.4979330.4998580.4923850.4997870.504206741321
0.5013550.5007370.4994070.4979240.499980.50060417423327
0.4999860.4994640.5008990.5004890.5004760.500453547902
0.5009420.5009740.4980760.4999880.5009280.5008468490954
0.4980530.4998370.498290.5007530.4985660.50075411240110
0.5008680.5012020.4999950.4996480.4999930.50048723476402
0.499980.4998330.4999220.5023940.4996590.4989014691511
0.498890.4989960.4999520.4963820.4989370.5014622860145
0.5006090.5002150.5007930.5002420.5005310.50070722715545
0.5012990.4969510.4988720.4950110.499610.5021732081218
0.4999980.5002970.5001270.4994590.5003540.50031473913757
0.4999930.4984950.5006880.4999910.5009340.50080716886023
0.4999740.4958080.4959440.5024460.4999790.5016065312204
0.5012170.5014690.4981140.4982810.4995850.5003677251580
0.5003640.4991490.4999980.4994290.4999970.50025791101109
0.5018560.4973020.4989450.4967990.4998140.503747758236
0.504950.5020680.5000120.5042970.5002250.502839956767
0.4988860.5000360.4987990.4999930.4979030.50031424736302
0.5005110.4998870.4989110.5006280.5006610.50053514525852
0.4998840.4920680.4972250.4952040.5015790.504218835245
0.5032580.5049480.5049130.5037790.4989790.503198956171
0.5020990.499940.4909230.4990930.4999460.5034651603805
0.4999720.5020430.5011690.497750.4981030.5012284588319
0.4999970.4989920.4999960.4992940.5002820.50021962465706
0.4997970.4994030.500180.5004680.4999970.50023955452099
0.4998580.4939530.499870.4949460.4965360.5026541041169
0.5027740.5027430.5025380.4973450.4999690.5017862955713
0.5017760.5009340.4984080.4998080.4999880.5007419509262
0.5007090.5009590.5010140.4994910.4959410.50065212402661
0.4999580.4999640.4961080.5013980.4984570.502512184763
0.4999650.4962970.5015350.5034110.5013390.5012583494900
0.500620.501480.4999740.4981960.5012860.5017123284398
0.498690.4999950.4978790.4999940.5003460.50032923788608
0.5008080.5005720.5005530.5006950.4999960.50062939760263
0.5008840.5029380.4942920.5037580.4997790.503484908934
0.4999960.5007970.4999960.5006630.500630.50048428237023
0.5021560.5021040.4959490.4999310.5023970.5022423261142
0.500210.4999990.4994680.5001860.5002390.5001381.45E+08
0.4999680.4974750.4999730.5033140.5018240.5016413662195
0.5004540.5002670.4996480.5000660.5003930.50032674713471
0.4999890.4999850.4999870.5023460.500390.50057557286
0.4999740.4978150.4999280.4993610.499980.5013725686950
0.5001910.5004640.5004630.4992430.4999950.50027763365214
       
0.500590.4997160.499360.499650.5001220.50136123863514
105979396101113 

 


       
       
C-HC-HC-HC-HC-HC-Br迭代次数
0.4999890.5005270.4999970.4996140.4999660.50055144006222
0.4985270.4999690.4998890.4985990.4999650.505013282336
0.4998890.4988930.4999940.5004910.500680.50089423531577
0.5003460.4992230.4999970.499070.4999960.50067240978956
0.4999160.4971810.4999680.4969080.4999670.5050073629967
0.4999740.4999970.4999960.4991210.5002980.50072631982043
0.5005180.4980180.5013780.4999840.4979880.5023777956735
0.5009690.4998140.5006510.4992310.4999930.50091917362444
0.5020120.5027210.499930.5007560.4999660.5047052637173
0.4999880.4998920.5005650.4999930.5011630.50153110811680
0.499970.5011050.4943810.4985350.4999590.5050023387423
0.4999810.498330.499990.49940.4999930.50119513356600
0.499980.501530.501450.5022570.5012670.5025614645768
0.4999930.4999840.4985080.4999920.4999950.50086421354808
0.4999880.4989060.5010080.5009410.5012220.50130712582357
0.4997820.4977540.4999020.4965970.4999690.5043643458557
0.4999450.500830.4983010.4999360.5020460.5039992220420
0.4999830.5010290.5010780.4980670.4999920.50123612260403
0.5008170.5008890.501150.5009890.499990.50116113157535
0.4993460.4990330.4999940.4989640.500520.50060238667634
0.4996110.5002180.5002210.499660.5002370.5002422.09E+08
0.5016170.5005550.4982690.5010470.501150.5022366682807
0.4999780.4987630.5006570.500650.5007140.50074430279425
0.4999840.5011560.5012940.5007540.5010720.5014719884986
0.5001950.4999950.4999940.5008810.500150.5009219689836
0.501020.5003330.4974910.5005940.4999710.50163910061777
0.4999690.4970610.4999680.4969470.4999660.5050173242643
0.5007950.5004840.4989660.4999960.499990.50089321561785
0.4987910.4973960.4999610.5020520.4999680.505012713286
0.5022860.4996870.4967810.5016840.4989270.5050313217659
0.4999410.4999980.499260.4999950.5005150.50059843094088
0.5021840.5039090.5025950.5035360.5032240.5049792577229
0.5022910.503320.4999650.4968290.4971870.5049753604251
0.4999960.5010940.4999970.5006510.5005820.50074932893807
0.5012910.4999640.4968970.4997990.4999620.5049942364799
0.498950.4999920.4994120.4999920.499030.50056742559868
0.5012130.4973710.4999530.4988030.4989170.5050263961603
0.4999620.5022830.4999780.4977930.4987810.5027095559915
0.4994250.5008480.4999950.5004460.5006150.50057852975363
0.4999440.4973580.502920.5019920.5022150.5050183269037
0.5008740.5003330.4993460.4999970.4999950.50088830488731
0.4999210.4968840.5014280.5011860.5009020.50158610368016
0.5011090.5006620.4991190.4999830.5008520.50140510003400
0.5031140.4999460.4972270.4999540.4983020.5050032358642
0.5009110.4988230.4999920.5007480.4997370.5009718931340
0.5013790.5016150.4979980.5017310.499460.5050163050305
0.4990530.4999760.5023780.4970710.4999720.5050123642339
0.5019050.5021240.4997210.4987560.4999520.5050193519068
0.4999740.4964580.4999680.4959720.4999640.5050213647528
0.500130.4990230.5002280.4978170.5005280.5050273892856
0.5015260.495090.4999440.4953990.5009350.5049231986959
0.4989310.50130.4999530.5027870.4947050.5049222182654
0.4985560.4972470.49980.4966740.4999710.502883839367
0.5008160.4983180.4999930.50060.4988140.50119915198200
0.5012720.5014250.4994880.4993680.4999890.50148312152497
0.4999630.4973630.5002820.4981290.4999320.5050042978966
0.5007990.5003620.5005150.5005160.5005440.50051153622779
0.4989430.4966740.4999670.4972760.5021490.5050193889420
0.4999960.4990380.5002760.4994570.4993740.50068728924004
0.4991960.500650.4999950.4986240.5004980.50079224603104
       
0.5003290.4996790.4998390.4995930.5000780.50267417659044
103969895100126 




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