Vibrational circular dichroism and ab initio structure elucidation of an aromatic foldamer

被引：53
|
作者：
Buffeteau, Thierry
Ducasse, Laurent
Poniman, Legiso
Delsuc, Nicolas
Huc, Ivan
机构：
[1] Inst Europeen Chim & Biol, F-33607 Pessac, France
[2] Univ Bordeaux 1, Lab Physicochim Mol, F-33405 Talence, France
来源：
CHEMICAL COMMUNICATIONS | 2006年 / 25期
关键词：
D O I：
10.1039/b604462j
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Ab initio calculations together with vibrational circular dichroism (VCD) are validated as very accurate tools for studying conformations and estimating conformational energies and helical handedness preferences of an entire, large (112 atoms), abiotic foldamer.
引用
收藏
页码：2714 / 2716
页数：3
相关论文
共 50 条
  • [1] Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy
    Stephens, PJ
    Davlin, FJ
    CHIRALITY, 2000, 12 (04) : 172 - 179
  • [2] AB-INITIO SIMULATIONS OF THE VIBRATIONAL CIRCULAR-DICHROISM OF COUPLED PEPTIDES
    BOUR, P
    KEIDERLING, TA
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (21) : 9602 - 9607
  • [3] Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase
    Cappelli, Chiara
    Bloino, Julien
    Lipparini, Filippo
    Barone, Vincenzo
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2012, 3 (13): : 1766 - 1773
  • [4] RNA structural forms studied by vibrational circular dichroism: Ab initio interpretation of the spectra
    Andrushchenko, V
    Wieser, H
    Bour, P
    JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (12): : 3899 - 3911
  • [5] The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study
    Cappelli, Chiara
    Monti, Susanna
    Rizzo, Antonio
    Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A & 4 B, 2005, 4A-4B : 679 - 681
  • [6] Ab initio calculation of magnetic circular dichroism
    Kjaergaard, Thomas
    Coriani, Sonia
    Ruud, Kenneth
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2012, 2 (03) : 443 - 455
  • [7] Ab initio determinations of magnetic circular dichroism
    Coriani, S
    Jorgensen, P
    Rizzo, A
    Ruud, K
    Olsen, J
    CHEMICAL PHYSICS LETTERS, 1999, 300 (1-2) : 61 - 68
  • [8] Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons
    Kaminsky, Jakub
    Chalupsky, Jakub
    Stepanek, Petr
    Kriz, Jan
    Bour, Petr
    JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 121 (47): : 9064 - 9073
  • [9] PHYS 558-Ab initio calculation and interpretation of vibrational circular dichroism spectroscopy parameters
    Magyarfalvi, Gabor
    Tarczay, Gyoergy
    Pulay, Peter
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232
  • [10] Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab Initio Molecular Dynamics
    Thomas, Martin
    Kirchner, Barbara
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016, 7 (03): : 509 - 513
12345