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首页> 外文期刊>Crystal growth & design >Association CH?π and no van der Waals contacts at the lowest limits of crystalline benzene i and II stability regions
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Association CH?π and no van der Waals contacts at the lowest limits of crystalline benzene i and II stability regions

机译：缔合CH？π和无范德华接触在结晶苯i和II稳定区的最低限度

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摘要

Molecular arrangements have been determined at the lowest limits of pressure ranges of benzene phase I, at 0.15 GPa, and phase II at 0.91 and 0.97 GPa, all at 295 K. All intermolecular contacts both in phase I and phase II to about 1.0 GPa exceed the sums of van der Waals radii; however, the transition between phases I and II does not affect the pattern of CH?π(arene) hydrogen bonds. In phase I the molecules are CH?π bonded approximately perpendicular into sheets, and there are substantial voids between the molecules within the sheets. The mechanism of transition to phase II involves a collapse of the voids, simultaneous with a shift of the CH?π bonded sheets. The thickness of sheets increases, which partly compensates the volume reduction due to the voids collapse; hence, the transition exhibits a large hysteresis of two GPa and a sluggish character at 295 K. No other phases of benzene have been observed between 0.15 and 5.0 GPa.
机译：在苯相I的最低压力范围（0.15 GPa和II相的0.91和0.97 GPa，都在295 K）下确定了分子排列。I和II相中的所有分子间接触均超过约1.0 GPa范德华半径的总和;但是，相Ⅰ和相Ⅱ之间的过渡不影响CH 2π（芳烃）氢键的形式。在相I中，分子被CH 2π近似垂直地键合到薄片中，并且在薄片中的分子之间存在大量空隙。过渡到II相的机理包括空隙的塌陷，同时CH 2π键合的片材移动。板的厚度增加，这部分补偿了由于空隙塌陷而导致的体积减少;因此，该跃迁表现出2 GPa的大滞后性，并且在295 K处表现出缓慢的特性。在0.15和5.0 GPa之间未观察到苯的其他相。

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