I-Benzene ngobukhulu obuyi-126
Ososayensi base-Australia muva nje bachaze ingqamuzana lamakhemikhali osekunesikhathi libakhanga. Kukholakala ukuthi umphumela wocwaningo uzothonya imiklamo emisha yamaseli elanga, ama-organic light emitting diode nobunye ubuchwepheshe besizukulwane esilandelayo obubonisa ukusetshenziswa kwe-benzene.
benzene i-organic chemical compound evela eqenjini lama-arene. Iyi-carbocyclic neutral enuka kamnandi eyi-hydrocarbon. Phakathi kokunye, iyingxenye ye-DNA, amaprotheni, ukhuni namafutha. Osokhemikhali bebenentshisekelo enkingeni yesakhiwo se-benzene kusukela ekuhlukaniseni inhlanganisela. Ngo-1865, usokhemisi waseJalimane uFriedrich August Kekule wacabanga ukuthi i-benzene iyi-cyclohexatriene enamalungu ayisithupha lapho ibhondi eyodwa nakabili eshintshana phakathi kwama-athomu ekhabhoni.
Kusukela ngawo-30, izingxoxo bezilokhu ziqhubeka emibuthanweni yamakhemikhali mayelana nokwakheka kwe-molecule ye-benzene. Le mpikiswano iye yaba nokuphuthuma okwengeziwe eminyakeni yamuva nje ngoba i-benzene, eyakhiwe ama-athomu ekhabhoni ayisithupha ahlanganiswe nama-athomu e-hydrogen ayisithupha, iyi-molecule encane eyaziwayo engasetshenziswa ekukhiqizeni i-optoelectronics, indawo yobuchwepheshe yesikhathi esizayo. .
Impikiswano ezungeze ukwakheka kwe-molecule iphakama ngenxa yokuthi, nakuba inezingxenye ezimbalwa ze-athomu, ikhona esimweni esichazwa ngokwezibalo hhayi ngezilinganiso ezintathu noma ezine (kuhlanganise nesikhathi), njengoba sazi ngokuhlangenwe nakho kwethu, kodwa. kufika ku-126 osayizi.
Yavelaphi le nombolo? Ngakho-ke, ngalinye lama-electron angu-42 akha i-molecule lichazwa ngezilinganiso ezintathu, futhi ukuphindaphinda kwabo ngenani lezinhlayiya kunikeza ncamashi u-126. Ngakho lezi akuzona ezingokoqobo, kodwa izilinganiso zezibalo. Ukukalwa kwalolu hlelo oluyinkimbinkimbi futhi oluncane kakhulu kuze kube manje kubonakala kungenakwenzeka, okusho ukuthi ukuziphatha okuqondile kwama-electron e-benzene kwakungeke kwaziwe. Futhi lokhu kwakuyinkinga, ngoba ngaphandle kwalolu lwazi kwakungeke kwenzeke ukuchaza ngokugcwele ukuzinza kwe-molecule ekusetshenzisweni kwezobuchwepheshe.
Nokho, manje, ososayensi abaholwa uTimothy Schmidt we-ARC Centre of Excellence in Exciton Science kanye neNyuvesi yaseNew South Wales eSydney baye bakwazi ukudalula le mpicabadala. Ehlangene nozakwabo e-UNSW kanye ne-CSIRO Data61, wasebenzisa indlela eyinkimbinkimbi esekwe ku-algorithm ebizwa ngokuthi i-Voronoi Metropolis Dynamic Sampling (DVMS) kuma-molecule e-benzene ukuze enze imephu imisebenzi yawo yobude beza phezu kwakho konke. 126 osayizi. Le algorithm ikuvumela ukuthi uhlukanise indawo enobukhulu ibe "ama-tile", ngalinye elihambisana nezimvume zezikhundla zama-electron. Imiphumela yalolu cwaningo yashicilelwa kumagazini iNature Communications.
Okuthakazelisa kakhulu ososayensi kwakuwukuqonda ukujikeleza kwama-electron. “Esakuthola kwakumangaza kakhulu,” kuphawula uProfesa Schmidt encwadini. “Ama-electron e-spin-up ku-carbon ahlanganiswe kabili ekucushweni okunezinhlangothi ezintathu zamandla aphansi. Empeleni, lokhu kwehlisa amandla e-molecule, okwenza izinze ngenxa yokuthi ama-electron axoshwa futhi axoshwa. " Ukuzinza kwe-molecule, nakho, kuyisici esifiselekayo ekusetshenzisweni kwezobuchwepheshe.
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