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.

引用

页码：277 / 282

页数：6

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