Molecular conformation and structural correlations of liquid D-1-propanol through neutron diffraction

Pramana

S Sarkar³  A Sahoo²  R N Joarder1²  P S R Krishna¹  V Bhagat² 

[1] Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085, India$$;Department of Physics, Jadavpur University, Kolkata 700 032, India$$;Department of Physics, Techno India, Kolkata 700 091, India$$

关键词: Molecular conformation;    structure;    correlations;    neutron diffraction.;   

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

An analysis of neutron diffraction data of liquid deuterated 1-propanol at room temperature to extract its molecular conformation is presented. Being a big molecule with twelve atomic sites, the analysis is tricky and needs careful consideration. The resulting molecular parameters are compared with electron diffraction (gas phase), X-ray diffraction (liquid phase) and MD simulation results. Information about the hydrogen-bonded intermolecular structure in liquid is extracted and nature of the probable molecular association suggested.

【 授权许可】

Unknown