Molecular Crystals Under High Pressure: Theoretical and Experimental Investigations of the Solid–Solid Phase Transitions in [Co2(CO)6(XPh3)2] (X=P,As)期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Molecular Crystals Under High Pressure: Theoretical and Experimental Investigations of the Solid–Solid Phase Transitions in [Co2(CO)6(XPh3)2] (X=P,As)

Authors:	Nicola Casati Dr. Piero Macchi Dr. Angelo Sironi Prof.

Affiliation:	1. Università di Milano, Dipartimento di Chimica Strutturale e Stereochimica Inorganica via Venezian 21, 20133 Milano (Italy), Fax: +39‐02‐50314454;2. University of Bern, Departement für Chemie und BioChemie, Freiestrasse 3, CH 3012 Bern (Switzerland)

Abstract:	Under pressure : The changes occurring in [Co₂(CO)₆(XPh₃)₂] species at high pressure and low temperature have been investigated by experimental X‐ray diffraction and ab initio periodic calculations. The transformation of the carbonyl conformation (from staggered to eclipsed; see figure) and the compression/expansion of the Co? Co bond have been carefully analysed.

Keywords:	ab initio calculations conformation analysis metal– metal interactions phase transitions X‐ray diffraction