Conformational Sensitivity in Photoelectron Circular Dichroism of 3-Methylcyclopentanone

被引：37

作者：

Turchini, Stefano ^{[1
]}

Catone, Daniele ^{[1
]}

Zema, Nicola ^{[1
]}

Contini, Giorgio ^{[1
]}

Prosperi, Tommaso ^{[1
]}

Decleva, Piero ^{[2
,3
,4
]}

Stener, Mauro ^{[2
,3
,4
]}

Rondino, Flaminia ^{[5
]}

Piccirillo, Susanna ^{[6
]}

Prince, Kevin C. ^{[7
,8
]}

Speranza, Maurizio ^{[9
]}

机构：

[1] CNR, Ist Struttura Mat, I-00133 Rome, Italy

[2] Univ Trieste, Dipartimento Sci Chim & Farmaceut, I-34127 Trieste, Italy

[3] Univ Trieste, INSTM, Consorzio Interuniv Nazl Sci & Tecnol Mat, I-34127 Trieste, Italy

[4] DEMOCRITOS CNR IOM Natl Simulat Ctr, Trieste, Italy

[5] CR Casaccia, ENEA, I-00123 Rome, Italy

[6] Univ Roma Tor Vergata, Dip Sci & Tecnol Chim, I-00133 Rome, Italy

[7] Sincrotrone Trieste, I-34149 Basovizza Trieste, Italy

[8] IOM CNR, I-34149 Basovizza Trieste, Italy

[9] Univ Roma La Sapienza, Dip Chim & Tecnol Farmaco, I-00185 Rome, Italy

来源：

CHEMPHYSCHEM | 2013年 / 14卷 / 08期

关键词：

chirality; circular dichroism; conformation analysis; photoelectron spectroscopy; synchrotron radiation; OPTICAL-ACTIVITY; ANGULAR-DISTRIBUTION; CHIRAL MOLECULES; POLARIZED-LIGHT; SPECTROSCOPY; IONIZATION; (R)-(+)-3-METHYLCYCLOPENTANONE; PHOTOEMISSION; SPECTROMETRY; ABSORPTION;

D O I：

10.1002/cphc.201200975

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：

A study of (R)-3-methylcyclopentanone [(R)-3-MCP] by photoelectron spectroscopy and photoelectron circular dichroism (PECD) is presented. The synchrotron radiation gas-phase photoelectron spectra of (R)-3-MCP were measured and are discussed on the basis of different theoretical methodologies. The experimental dichroism of (R)-3-MCP for selected deconvoluted valence states and for the carbonyl carbon 1s core state are reported and reproduced well by calculated dispersions generated by considering the contributions of two different conformers. The theoretical dichroic parameters are calculated by employing a multicentre basis set of B-spline functions and a KohnSham Hamiltonian. Temperature-dependent PECD studies of the HOMO state and the carbonyl carbon 1s core level allowed the separation of the contributions of each conformer by photoelectron dichroism. This new approach clearly shows how the PECD methodology is sensitive to conformational and structural changes of unoriented (R)-3-MCP in the gas phase, opening up new perspectives in the characterisation of chiral molecular systems.

引用

页码：1723 / 1732

页数：10

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