<div dir="ltr">Thanks Giuseppe. I confused myself by focusing on the filling of vacant p orbital of boron by the lone pair of nitrogen. <div>However, as you said, nitrogen is more electronegative than boron. </div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno lun 4 mar 2019 alle ore 15:11 Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
Well, according to the Pauling electronegativity table, boron is the <br>
“most positive” element in your molecule. I’m not surprised by the <br>
fact that it loses charge and nitrogen acquires it.<br>
HTH<br>
Giuseppe<br>
<br>
<br>
Paolo Costa <<a href="mailto:paolo.costa85@gmail.com" target="_blank">paolo.costa85@gmail.com</a>> ha scritto:<br>
<br>
> Dear Giuseppe,<br>
><br>
> thanks for your reply! I still do not understand the partial charge on<br>
> Boron and Nitrogen.<br>
> On BODIPY molecule the boron is tetracoordinated, thus it should have a<br>
> negative charge, while the nitrogens positive charge. However, now the<br>
> charges on B and N are the opposite.<br>
> Do you know why?<br>
><br>
> Thanks again.<br>
><br>
> Paolo<br>
><br>
> Il giorno lun 4 mar 2019 alle ore 11:53 Giuseppe Mattioli <<br>
> <a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> ha scritto:<br>
><br>
>><br>
>> Dear Paolo<br>
>> It is just the opposite!<br>
>> F has 7 electrons, thus it gains ~0.34 electrons in your molecule (a<br>
>> partial -0.34 charge), at least by using the Lowdin partitioning. H<br>
>> has 1 electron and it loses ~0.24 electrons (a partial +0.24 charge).<br>
>> HTH<br>
>> Giuseppe<br>
>><br>
>> Paolo Costa <<a href="mailto:paolo.costa85@gmail.com" target="_blank">paolo.costa85@gmail.com</a>> ha scritto:<br>
>><br>
>> > Dear QE users,<br>
>> ><br>
>> > I calculated the Lodwin analysis of a BODIPY molecule. If I understood<br>
>> > correctly, to obtain the partial charges, I have to subtract the total<br>
>> > charge with the anticipated number of electrons.<br>
>> > However, by doing so, I noticed that fluorines own positive partial<br>
>> charge<br>
>> > and hydrogen negative partial charge. I guess it should be opposite.<br>
>> > Am I doing something wrong?<br>
>> > Here the total charge, partial charge and below the coordinates of the<br>
>> > structure.<br>
>> > Thanks.<br>
>> ><br>
>> > Paolo<br>
>> ><br>
>> > Element Total Charge (from Lodwin Analysis) Partial Charge<br>
>> > B 2.375 -0.625<br>
>> > N 5.1304 0.1304<br>
>> > C 3.8606 -0.1394<br>
>> > C 3.9568 -0.0432<br>
>> > C 3.8606 -0.1394<br>
>> > N 5.13 0.13<br>
>> > C 3.9493 -0.0507<br>
>> > C 4.1393 0.1393<br>
>> > C 4.1395 0.1395<br>
>> > C 4.1326 0.1326<br>
>> > H 0.7777 -0.2223<br>
>> > C 4.1326 0.1326<br>
>> > H 0.7778 -0.2222<br>
>> > C 4.1317 0.1317<br>
>> > H 0.7699 -0.2301<br>
>> > H 0.7699 -0.2301<br>
>> > H 0.7702 -0.2298<br>
>> > C 4.1696 0.1696<br>
>> > C 3.893 -0.107<br>
>> > C 4.1698 0.1698<br>
>> > C 3.893 -0.107<br>
>> > F 7.3363 0.3363<br>
>> > F 7.3371 0.3371<br>
>> > C 4.1772 0.1772<br>
>> > C 4.1773 0.1773<br>
>> > H 0.7659 -0.2341<br>
>> > H 0.7542 -0.2458<br>
>> > H 0.7659 -0.2341<br>
>> > H 0.7541 -0.2459<br>
>> > Br 6.8341 -0.1659<br>
>> > Br 6.8342 -0.1658<br>
>> > Coordinates Structure<br>
>> > ATOMIC_POSITIONS (angstrom)<br>
>> > B 17.439513804 25.625322834 20.973045091<br>
>> > N 16.882879284 26.046299295 19.588650891<br>
>> > C 17.611417570 26.577761866 18.547638252<br>
>> > C 18.981473543 26.847480834 18.679994501<br>
>> > C 19.627787526 26.552801209 19.889428726<br>
>> > N 18.946313574 25.987021043 20.943865411<br>
>> > C 19.725048002 27.421306063 17.572506985<br>
>> > C 20.966884035 26.898825182 17.199885814<br>
>> > C 19.215753256 28.507049461 16.854272118<br>
>> > C 21.672475010 27.442583578 16.143363528<br>
>> > H 21.355632883 26.025431956 17.736034285<br>
>> > C 19.928670364 29.053299943 15.803815775<br>
>> > H 18.258129871 28.943219988 17.161656267<br>
>> > C 21.158317994 28.523222279 15.442553524<br>
>> > H 22.636034674 27.008532757 15.854570202<br>
>> > H 19.522552264 29.915432507 15.263514196<br>
>> > H 21.720598110 28.955759334 14.608217851<br>
>> > C 16.755699795 26.709363581 17.431198041<br>
>> > C 15.626387791 25.867384471 19.148113264<br>
>> > C 20.961586499 26.780304609 20.296707620<br>
>> > C 19.816776014 25.851045266 21.957660446<br>
>> > F 16.805285541 26.335760829 21.963860569<br>
>> > F 17.299909483 24.267118687 21.135505695<br>
>> > C 15.503982739 26.269192895 17.814655089<br>
>> > C 21.080018363 26.329060350 21.596854814<br>
>> > H 21.734290190 27.249658971 19.687403597<br>
>> > H 21.957537020 26.337873981 22.242787824<br>
>> > H 17.056054376 27.071432630 16.447685129<br>
>> > H 14.590507636 26.219539022 17.222738922<br>
>> > Br 19.337204180 25.130245441 23.585145081<br>
>> > Br 14.294364702 25.162791887 20.209885331<br>
>> > --<br>
>> > Paolo Costa, Ph.D.<br>
>> > Postdoctoral Researcher<br>
>> > Department of Chemistry and Biomolecular Sciences<br>
>> > University of Ottawa<br>
>> > 10 Marie Curie, Ottawa, ON K1N 6N5, Canada<br>
>> > Room number: DRO 326 (D'Iorio Hall)<br>
>><br>
>><br>
>><br>
>> GIUSEPPE MATTIOLI<br>
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
>> Via Salaria Km 29,300 - C.P. 10<br>
>> I-00015 - Monterotondo Scalo (RM)<br>
>> Mob (*preferred*) +39 373 7305625<br>
>> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
>> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
>><br>
>> _______________________________________________<br>
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>><br>
><br>
><br>
> --<br>
> Paolo Costa, Ph.D.<br>
> Postdoctoral Researcher<br>
> Department of Chemistry and Biomolecular Sciences<br>
> University of Ottawa<br>
> 10 Marie Curie, Ottawa, ON K1N 6N5, Canada<br>
> Room number: DRO 326 (D'Iorio Hall)<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Paolo Costa, Ph.D.<div>Postdoctoral Researcher</div><div>Department of Chemistry and Biomolecular Sciences</div><div>University of Ottawa</div><div>10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div><div>Room number: DRO 326 (D'Iorio Hall)</div></div></div>