{"title":"BINOL 晶体各向异性热膨胀的结构起源","authors":"Paul G. Waddell","doi":"10.1007/s10870-024-01013-6","DOIUrl":null,"url":null,"abstract":"<div><p>Measurement of the unit cell of (R)-BINOL over a 200° temperature range (300–100 K) reveals an anisotropic contraction where the c-axis contracts <i>ca.</i> 2.3% compared to a <i>ca.</i> 0.45% contraction of the a and b axes, a <i>ca.</i> six-fold difference in linear thermal expansion coefficient. This contraction corresponds to a decrease in the helical pitch of the 3<sub>1</sub> screw axis in the [001] direction. The anisotropic nature of the contraction is rationalised by a thorough analysis of intermolecular contacts within the crystal and their impact on the conformation of the molecule and crystal packing.</p><h3>Graphical Abstract</h3><p>The crystal structure of (R)-BINOL exhibits a pronounced anisotropic thermal expansion.</p>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"54 3","pages":"203 - 208"},"PeriodicalIF":0.4000,"publicationDate":"2024-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-024-01013-6.pdf","citationCount":"0","resultStr":"{\"title\":\"Structural Origins of the Anisotropic Thermal Expansion of BINOL Crystals\",\"authors\":\"Paul G. Waddell\",\"doi\":\"10.1007/s10870-024-01013-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Measurement of the unit cell of (R)-BINOL over a 200° temperature range (300–100 K) reveals an anisotropic contraction where the c-axis contracts <i>ca.</i> 2.3% compared to a <i>ca.</i> 0.45% contraction of the a and b axes, a <i>ca.</i> six-fold difference in linear thermal expansion coefficient. This contraction corresponds to a decrease in the helical pitch of the 3<sub>1</sub> screw axis in the [001] direction. The anisotropic nature of the contraction is rationalised by a thorough analysis of intermolecular contacts within the crystal and their impact on the conformation of the molecule and crystal packing.</p><h3>Graphical Abstract</h3><p>The crystal structure of (R)-BINOL exhibits a pronounced anisotropic thermal expansion.</p>\\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":615,\"journal\":{\"name\":\"Journal of Chemical Crystallography\",\"volume\":\"54 3\",\"pages\":\"203 - 208\"},\"PeriodicalIF\":0.4000,\"publicationDate\":\"2024-04-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s10870-024-01013-6.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Crystallography\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10870-024-01013-6\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Crystallography","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10870-024-01013-6","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
引用次数: 0
摘要
在 200° 的温度范围（300-100 K）内对 (R)-BINOL 的单位晶胞进行的测量显示出各向异性收缩，其中 c 轴收缩约 2.3%，而 a 轴和 b 轴收缩约 0.45%，线性热膨胀系数相差约六倍。这种收缩对应于 31 螺旋轴在 [001] 方向上螺旋节距的减小。通过深入分析晶体内分子间的接触及其对分子构象和晶体堆积的影响，可以合理地解释收缩的各向异性。
Structural Origins of the Anisotropic Thermal Expansion of BINOL Crystals
Measurement of the unit cell of (R)-BINOL over a 200° temperature range (300–100 K) reveals an anisotropic contraction where the c-axis contracts ca. 2.3% compared to a ca. 0.45% contraction of the a and b axes, a ca. six-fold difference in linear thermal expansion coefficient. This contraction corresponds to a decrease in the helical pitch of the 31 screw axis in the [001] direction. The anisotropic nature of the contraction is rationalised by a thorough analysis of intermolecular contacts within the crystal and their impact on the conformation of the molecule and crystal packing.
Graphical Abstract
The crystal structure of (R)-BINOL exhibits a pronounced anisotropic thermal expansion.
期刊介绍：
Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.
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