Francisco Torrens, José Sánchez-Marín, Ignacio Nebot-Gil
{"title":"苯并噻唑(A)-苯并双噻唑(B)低聚物A- b13 -A分子极化的扭转效应","authors":"Francisco Torrens, José Sánchez-Marín, Ignacio Nebot-Gil","doi":"10.1016/S0263-7855(96)00082-3","DOIUrl":null,"url":null,"abstract":"<div><p>We outline a method for the calculation of multipole moments and molecular dipole-dipole (<figure><img></figure>), dipole-quadrupole (<figure><img></figure>), and quadrupole-quadrupole (<figure><img></figure>) polarizabilities, which we have successfully applied to benzothiazole (A)-benzobisthiazole (B) oligomer A-B<sub>13</sub>-A. Three model rotational isomers have been characterized: (1) the fully planar (000) rotational isomer; (2) a conformation with each unit rotated 10° in the alternate direction (+−+), and (3) a rotational isomer with each unit rotated 10° in the same direction (+++). The dipole moment, <span><math><mtext>μ</mtext></math></span>, is smaller for isomers 000 and +−+ than for isomer +++. The calculation of <figure><img></figure>, <figure><img></figure>, and <figure><img></figure> has been performed by use of the interacting induced dipoles polarization model, which calculates tensor effective anisotropic point polarizabilities (method of Applequist). The values of <figure><img></figure>, <figure><img></figure>, and <figure><img></figure> are in the same order of magnitude as reference calculations (PAPID program). The values of <figure><img></figure> are rather sensitive to <span><math><mtext>μ</mtext></math></span>, which varies under rotation, explaining the greatest value of |A<sub>x,xx</sub>| for polar isomer +++. This rotational isomer has the maximum hydrophilic accessible surface, which would improve solubility in water. It is found that small torsional changes can enhance solubility by increasing the hydrophilic accessible surface without too much affecting the values of <figure><img></figure> and <figure><img></figure>. However, the torsion of the oligomer can vary the value of <span><math><mtext>μ</mtext></math></span> and so modify <figure><img></figure>.</p></div>","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 5","pages":"Pages 245-259"},"PeriodicalIF":0.0000,"publicationDate":"1996-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0263-7855(96)00082-3","citationCount":"17","resultStr":"{\"title\":\"Torsional effects on the molecular polarizabilities of the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A\",\"authors\":\"Francisco Torrens, José Sánchez-Marín, Ignacio Nebot-Gil\",\"doi\":\"10.1016/S0263-7855(96)00082-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>We outline a method for the calculation of multipole moments and molecular dipole-dipole (<figure><img></figure>), dipole-quadrupole (<figure><img></figure>), and quadrupole-quadrupole (<figure><img></figure>) polarizabilities, which we have successfully applied to benzothiazole (A)-benzobisthiazole (B) oligomer A-B<sub>13</sub>-A. Three model rotational isomers have been characterized: (1) the fully planar (000) rotational isomer; (2) a conformation with each unit rotated 10° in the alternate direction (+−+), and (3) a rotational isomer with each unit rotated 10° in the same direction (+++). The dipole moment, <span><math><mtext>μ</mtext></math></span>, is smaller for isomers 000 and +−+ than for isomer +++. The calculation of <figure><img></figure>, <figure><img></figure>, and <figure><img></figure> has been performed by use of the interacting induced dipoles polarization model, which calculates tensor effective anisotropic point polarizabilities (method of Applequist). The values of <figure><img></figure>, <figure><img></figure>, and <figure><img></figure> are in the same order of magnitude as reference calculations (PAPID program). The values of <figure><img></figure> are rather sensitive to <span><math><mtext>μ</mtext></math></span>, which varies under rotation, explaining the greatest value of |A<sub>x,xx</sub>| for polar isomer +++. This rotational isomer has the maximum hydrophilic accessible surface, which would improve solubility in water. It is found that small torsional changes can enhance solubility by increasing the hydrophilic accessible surface without too much affecting the values of <figure><img></figure> and <figure><img></figure>. However, the torsion of the oligomer can vary the value of <span><math><mtext>μ</mtext></math></span> and so modify <figure><img></figure>.</p></div>\",\"PeriodicalId\":73837,\"journal\":{\"name\":\"Journal of molecular graphics\",\"volume\":\"14 5\",\"pages\":\"Pages 245-259\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1996-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S0263-7855(96)00082-3\",\"citationCount\":\"17\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of molecular graphics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0263785596000823\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0263785596000823","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Torsional effects on the molecular polarizabilities of the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A
We outline a method for the calculation of multipole moments and molecular dipole-dipole (), dipole-quadrupole (), and quadrupole-quadrupole () polarizabilities, which we have successfully applied to benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A. Three model rotational isomers have been characterized: (1) the fully planar (000) rotational isomer; (2) a conformation with each unit rotated 10° in the alternate direction (+−+), and (3) a rotational isomer with each unit rotated 10° in the same direction (+++). The dipole moment, , is smaller for isomers 000 and +−+ than for isomer +++. The calculation of , , and has been performed by use of the interacting induced dipoles polarization model, which calculates tensor effective anisotropic point polarizabilities (method of Applequist). The values of , , and are in the same order of magnitude as reference calculations (PAPID program). The values of are rather sensitive to , which varies under rotation, explaining the greatest value of |Ax,xx| for polar isomer +++. This rotational isomer has the maximum hydrophilic accessible surface, which would improve solubility in water. It is found that small torsional changes can enhance solubility by increasing the hydrophilic accessible surface without too much affecting the values of and . However, the torsion of the oligomer can vary the value of and so modify .
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