Ring strain in [n]ladderanes

被引：17
作者：
Novak, Igor [1 ]
机构：
[1] Charles Sturt Univ, Orange, NSW 2800, Australia
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 40期
关键词：
Synthesis; (chemical);
D O I：
10.1021/jp805377c
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：
The ring strain energies in a series of [n]ladderanes (n = 3-8) have been calculated by using high-level ab initio method (G3MP2//B3LYP-6-31G*) and the series of isodesmic, homodesmotic, and protobranching compensated reactions. The results show that various four-member rings incorporated into the ladderane chain have different strain energies and that the total strain in a ladderane molecule is smaller than the corresponding sum of strain energies of the cyclobutane rings.
引用
收藏
页码：10059 / 10063
页数：5
相关论文
共 13 条
  • [1] Afeefy H.Y., 2005, NIST CHEM WEBBOOK NI
  • [2] Gaussian-3 theory using density functional geometries and zero-point energies
    Baboul, AG
    Curtiss, LA
    Redfern, PC
    Raghavachari, K
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (16) : 7650 - 7657
  • [3] Bachrach S. M., 2007, COMPUTATIONAL ORGANI
  • [4] Frisch M. J., 2004, GAUSSIAN 03 REVISION
  • [5] HeI photoelectron spectra and gas-phase electronic structures of end-functionalized [3]and [5]-ladderanes
    Friscic, Tomislav
    Klasinc, Leo
    Kovac, Branka
    MacGillivray, Leonard R.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (07) : 1493 - 1496
  • [6] Supramolecular construction of molecular ladders in the solid state
    Gao, XC
    Friscic, T
    MacGillivray, LR
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2004, 43 (02) : 232 - 236
  • [7] MOLECULAR-STRUCTURES OF GAS-PHASE POLYATOMIC-MOLECULES DETERMINED BY SPECTROSCOPIC METHODS
    HARMONY, MD
    LAURIE, VW
    KUCZKOWSKI, RL
    SCHWENDEMAN, RH
    RAMSAY, DA
    LOVAS, FJ
    LAFFERTY, WJ
    MAKI, AG
    [J]. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1979, 8 (03) : 619 - 721
  • [8] Step by step - From nonnatural to biological molecular ladders
    Hopf, H
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2003, 42 (25) : 2822 - 2825
  • [9] HOPF H, 2005, CHEM CYCLOBUTANES, P1061
  • [10] MILLER MA, 1988, J MOL STRUC-THEOCHEM, V40, P133, DOI 10.1016/0166-1280(88)80385-3
12