Theoretical study of [n]ivyanes, n=2-8

被引：3
|
作者：
Pichierri, Fabio [1 ]
机构：
[1] Tohoku Univ, Grad Sch Engn, Dept Appl Chem, G COE Lab, Sendai, Miyagi 9808579, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2011年 / 511卷 / 4-6期
关键词：
GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; CRYSTAL-STRUCTURE; ATOMS; BICYCLOPROPYL; GEOMETRIES; BORON; NEON;
D O I：
10.1016/j.cplett.2011.06.024
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Using quantum mechanical calculations we investigate the structural, spectroscopic, and mechanical properties of ivyanes, a novel family of helical hydrocarbons recently synthesized by Sherburn's group [1]. The Young elastic modulus is predicted to be 1.92 GPa, which is about thirty times smaller than that computed for the alpha-helix. (C) 2011 Elsevier B. V. All rights reserved.
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页码：277 / 282
页数：6
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