[QE-users] Lodwin Charges - analysis concern

[Giuseppe Mattioli]

Well, according to the Pauling electronegativity table, boron is the  
“most positive” element in your molecule. I’m not surprised by the  
fact that it loses charge and nitrogen acquires it.
HTH
Giuseppe


Paolo Costa <paolo.costa85 at gmail.com> ha scritto:

> Dear Giuseppe,
>
> thanks for your reply!  I still do not understand the partial charge on
> Boron and Nitrogen.
> On BODIPY molecule the boron is tetracoordinated, thus it should have a
> negative charge, while the nitrogens positive charge. However, now the
> charges on B and N are the opposite.
> Do you know why?
>
> Thanks again.
>
> Paolo
>
> Il giorno lun 4 mar 2019 alle ore 11:53 Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it> ha scritto:
>
>>
>> Dear Paolo
>> It is just the opposite!
>> F has 7 electrons, thus it gains ~0.34 electrons in your molecule (a
>> partial -0.34 charge), at least by using the Lowdin partitioning. H
>> has 1 electron and it loses ~0.24 electrons (a partial +0.24 charge).
>> HTH
>> Giuseppe
>>
>> Paolo Costa <paolo.costa85 at gmail.com> ha scritto:
>>
>> > Dear QE users,
>> >
>> > I calculated the Lodwin analysis of a BODIPY  molecule. If I understood
>> > correctly, to obtain the partial charges, I have to subtract the total
>> > charge with the anticipated number of electrons.
>> > However, by doing so, I noticed that fluorines own positive partial
>> charge
>> > and hydrogen negative partial charge. I guess it should be opposite.
>> > Am I doing something wrong?
>> > Here the total charge, partial charge and below the coordinates of the
>> > structure.
>> > Thanks.
>> >
>> > Paolo
>> >
>> > Element Total Charge (from Lodwin Analysis) Partial Charge
>> > B 2.375 -0.625
>> > N 5.1304 0.1304
>> > C 3.8606 -0.1394
>> > C 3.9568 -0.0432
>> > C 3.8606 -0.1394
>> > N 5.13 0.13
>> > C 3.9493 -0.0507
>> > C 4.1393 0.1393
>> > C 4.1395 0.1395
>> > C 4.1326 0.1326
>> > H 0.7777 -0.2223
>> > C 4.1326 0.1326
>> > H 0.7778 -0.2222
>> > C 4.1317 0.1317
>> > H 0.7699 -0.2301
>> > H 0.7699 -0.2301
>> > H 0.7702 -0.2298
>> > C 4.1696 0.1696
>> > C 3.893 -0.107
>> > C 4.1698 0.1698
>> > C 3.893 -0.107
>> > F 7.3363 0.3363
>> > F 7.3371 0.3371
>> > C 4.1772 0.1772
>> > C 4.1773 0.1773
>> > H 0.7659 -0.2341
>> > H 0.7542 -0.2458
>> > H 0.7659 -0.2341
>> > H 0.7541 -0.2459
>> > Br 6.8341 -0.1659
>> > Br 6.8342 -0.1658
>> > Coordinates Structure
>> > ATOMIC_POSITIONS (angstrom)
>> > B       17.439513804  25.625322834  20.973045091
>> > N       16.882879284  26.046299295  19.588650891
>> > C       17.611417570  26.577761866  18.547638252
>> > C       18.981473543  26.847480834  18.679994501
>> > C       19.627787526  26.552801209  19.889428726
>> > N       18.946313574  25.987021043  20.943865411
>> > C       19.725048002  27.421306063  17.572506985
>> > C       20.966884035  26.898825182  17.199885814
>> > C       19.215753256  28.507049461  16.854272118
>> > C       21.672475010  27.442583578  16.143363528
>> > H       21.355632883  26.025431956  17.736034285
>> > C       19.928670364  29.053299943  15.803815775
>> > H       18.258129871  28.943219988  17.161656267
>> > C       21.158317994  28.523222279  15.442553524
>> > H       22.636034674  27.008532757  15.854570202
>> > H       19.522552264  29.915432507  15.263514196
>> > H       21.720598110  28.955759334  14.608217851
>> > C       16.755699795  26.709363581  17.431198041
>> > C       15.626387791  25.867384471  19.148113264
>> > C       20.961586499  26.780304609  20.296707620
>> > C       19.816776014  25.851045266  21.957660446
>> > F       16.805285541  26.335760829  21.963860569
>> > F       17.299909483  24.267118687  21.135505695
>> > C       15.503982739  26.269192895  17.814655089
>> > C       21.080018363  26.329060350  21.596854814
>> > H       21.734290190  27.249658971  19.687403597
>> > H       21.957537020  26.337873981  22.242787824
>> > H       17.056054376  27.071432630  16.447685129
>> > H       14.590507636  26.219539022  17.222738922
>> > Br      19.337204180  25.130245441  23.585145081
>> > Br      14.294364702  25.162791887  20.209885331
>> > --
>> > Paolo Costa, Ph.D.
>> > Postdoctoral Researcher
>> > Department of Chemistry and Biomolecular Sciences
>> > University of Ottawa
>> > 10 Marie Curie, Ottawa, ON K1N 6N5, Canada
>> > Room number: DRO 326 (D'Iorio Hall)
>>
>>
>>
>> GIUSEPPE MATTIOLI
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>> Via Salaria Km 29,300 - C.P. 10
>> I-00015 - Monterotondo Scalo (RM)
>> Mob (*preferred*) +39 373 7305625
>> Tel + 39 06 90672342 - Fax +39 06 90672316
>> E-mail: <giuseppe.mattioli at ism.cnr.it>
>>
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>
>
> --
> Paolo Costa, Ph.D.
> Postdoctoral Researcher
> Department of Chemistry and Biomolecular Sciences
> University of Ottawa
> 10 Marie Curie, Ottawa, ON K1N 6N5, Canada
> Room number: DRO 326 (D'Iorio Hall)



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>